ISDA: 9LUS

A1L7O
ZN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L7O

IUPAC Name: 3-[1-[[(2~{S})-4-(phenylmethyl)-1,4-oxazepan-2-yl]methyl]piperidin-4-yl]phenol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CN2CCCO[C@@H](CN3CCC(c4ccccc4)CC3)C2)cc1

InChI: InChI=1S/C24H32N2O/c1-3-8-21(9-4-1)18-26-14-7-17-27-24(20-26)19-25-15-12-23(13-16-25)22-10-5-2-6-11-22/h1-6,8-11,23-24H,7,12-20H2/t24-/m0/s1

InChI Key: NSONASUQMGMMHO-DEOSSOPVSA-N

Physiochemical Descriptor:

Formula: C24 H32 N2 O2

Molecular weight: 380.523

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[1-[[(2~{S})-4-(phenylmethyl)-1,4-oxazepan-2-yl]methyl]piperidin-4-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H32N2O2/c27-23-9-4-8-22(16-23)21-10-13-25(14-11-21)18-24-19-26(12-5-15-28-24)17-20-6-2-1-3-7-20/h1-4,6-9,16,21,24,27H,5,10-15,17-19H2/t24-/m0/s1
InChIKey	InChI	1.06	UQIBNGMNYAIMIZ-DEOSSOPVSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cccc(c1)C2CCN(CC2)C[C@H]3CN(CCCO3)Cc4ccccc4
SMILES	CACTVS	3.385	Oc1cccc(c1)C2CCN(CC2)C[CH]3CN(CCCO3)Cc4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2CCCO[C@H](C2)CN3CCC(CC3)c4cccc(c4)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2CCCOC(C2)CN3CCC(CC3)c4cccc(c4)O

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