2-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoindole-1,3-dione

C27H31ClN2O2 — CID 162652984

IUPAC2-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoindole-1,3-dione
SMILESC[C@H]1CN(CCC2CCC(N3C(=O)c4ccccc4C3=O)CC2)CCc2ccc(Cl)cc21
InChIInChI=1S/C27H31ClN2O2/c1-18-17-29(15-13-20-8-9-21(28)16-25(18)20)14-12-19-6-10-22(11-7-19)30-26(31)23-4-2-3-5-24(23)27(30)32/h2-5,8-9,16,18-19,22H,6-7,10-15,17H2,1H3/t18-,19?,22?/m0/s1
InChIKeyADVQAEICXAHZOY-PGFLUOATSA-N
MW451.01 g/mol
LogP5.55
Rot. Bonds4

About 2-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoindole-1,3-dione

2-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoindole-1,3-dione (PubChem CID 162652984) has the molecular formula C27H31ClN2O2 and a molecular weight of 451.01 g/mol. Its IUPAC name is 2-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoindole-1,3-dione
PubChem CID162652984
Molecular FormulaC27H31ClN2O2
Molecular Weight451.01 g/mol
Exact Mass450.21
IUPAC Name2-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoindole-1,3-dione
SMILESC[C@H]1CN(CCC2CCC(N3C(=O)c4ccccc4C3=O)CC2)CCc2ccc(Cl)cc21
InChIInChI=1S/C27H31ClN2O2/c1-18-17-29(15-13-20-8-9-21(28)16-25(18)20)14-12-19-6-10-22(11-7-19)30-26(31)23-4-2-3-5-24(23)27(30)32/h2-5,8-9,16,18-19,22H,6-7,10-15,17H2,1H3/t18-,19?,22?/m0/s1
InChIKeyADVQAEICXAHZOY-PGFLUOATSA-N
XLogP5.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.01
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoindole-1,3-dione with MolForge

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Related Compounds

Bibx-79
CID 501396
[2-chloro-4-(2-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 46890440
N-[(3-chlorophenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2097228
N-(4-{4-[(4-chlorophenyl)phenylmethyl]piperazin-1-yl}butyl)isoindolin-1,3-dione
CID 13687192
N-butyl-2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68772321
2-[2-(4-chlorophenyl)propyl]-3-oxo-N-propyl-1H-isoindole-1-carboxamide
CID 68775231
4-chloro-N-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide
CID 1263325
4-chloro-N-[2-(4-chlorophenyl)-2-oxoethyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 2968891
N-[(4-chlorophenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 3579153
2-[4-[(4-Chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione
CID 18151770
2-{4-[3-(4-Chloro-phenyl)-pyrrolidin-1-yl]-butyl}-2,3-dihydro-isoindol-1-one
CID 44278267
2-[4-[4-[(4-Chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
CID 44436720

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoindole-1,3-dione (CID 162652984) is 2-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoindole-1,3-dione is C[C@H]1CN(CCC2CCC(N3C(=O)c4ccccc4C3=O)CC2)CCc2ccc(Cl)cc21.
What is the InChIKey of 2-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoindole-1,3-dione?
The InChIKey is ADVQAEICXAHZOY-PGFLUOATSA-N. The full InChI is InChI=1S/C27H31ClN2O2/c1-18-17-29(15-13-20-8-9-21(28)16-25(18)20)14-12-19-6-10-22(11-7-19)30-26(31)23-4-2-3-5-24(23)27(30)32/h2-5,8-9,16,18-19,22H,6-7,10-15,17H2,1H3/t18-,19?,22?/m0/s1.
What are the key properties of 2-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoindole-1,3-dione?
2-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoindole-1,3-dione has a molecular weight of 451.01 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoindole-1,3-dione is sourced from PubChem (CID 162652984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).