2,3,11-trimethyl-5-[2-[(4-phenylphenyl)methylamino]ethyl]benzo[b][1,4]benzodiazepin-6-one

C31H31N3O — CID 164683048

IUPAC2,3,11-trimethyl-5-[2-[(4-phenylphenyl)methylamino]ethyl]benzo[b][1,4]benzodiazepin-6-one
SMILESCc1cc2c(cc1C)N(C)c1ccccc1C(=O)N2CCNCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H31N3O/c1-22-19-29-30(20-23(22)2)34(31(35)27-11-7-8-12-28(27)33(29)3)18-17-32-21-24-13-15-26(16-14-24)25-9-5-4-6-10-25/h4-16,19-20,32H,17-18,21H2,1-3H3
InChIKeyXHRNLVNPHJLYIV-UHFFFAOYSA-N
MW461.61 g/mol
LogP6.49
Rot. Bonds6

About 2,3,11-trimethyl-5-[2-[(4-phenylphenyl)methylamino]ethyl]benzo[b][1,4]benzodiazepin-6-one

2,3,11-trimethyl-5-[2-[(4-phenylphenyl)methylamino]ethyl]benzo[b][1,4]benzodiazepin-6-one (PubChem CID 164683048) has the molecular formula C31H31N3O and a molecular weight of 461.61 g/mol. Its IUPAC name is 2,3,11-trimethyl-5-[2-[(4-phenylphenyl)methylamino]ethyl]benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2,3,11-trimethyl-5-[2-[(4-phenylphenyl)methylamino]ethyl]benzo[b][1,4]benzodiazepin-6-one
PubChem CID164683048
Molecular FormulaC31H31N3O
Molecular Weight461.61 g/mol
Exact Mass461.25
IUPAC Name2,3,11-trimethyl-5-[2-[(4-phenylphenyl)methylamino]ethyl]benzo[b][1,4]benzodiazepin-6-one
SMILESCc1cc2c(cc1C)N(C)c1ccccc1C(=O)N2CCNCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H31N3O/c1-22-19-29-30(20-23(22)2)34(31(35)27-11-7-8-12-28(27)33(29)3)18-17-32-21-24-13-15-26(16-14-24)25-9-5-4-6-10-25/h4-16,19-20,32H,17-18,21H2,1-3H3
InChIKeyXHRNLVNPHJLYIV-UHFFFAOYSA-N
XLogP6.49
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(benzylamino)ethyl]-3-methylbenzo[b][1,4]benzoxazepin-6-one
CID 164683056
3-methoxy-11-methyl-5-[2-(methylamino)ethyl]benzo[b][1,4]benzodiazepin-6-one
CID 164683042
2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione
CID 3090844
5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)isoindole-1,3-dione
CID 156771398
2-(3,11-dimethyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride
CID 14404
2-[[4-(butylaminomethyl)phenyl]methyl]isoindole-1,3-dione
CID 139959294
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
N,N'-bis[(4-phenylphenyl)methyl]butane-1,4-diamine
CID 10273675
5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydron;chloride
CID 74765296
5,10-dimethyl-2-phenylphenazine
CID 22055373
2-ethylsulfonyl-N-[(4-phenylphenyl)methyl]ethanamine
CID 103643079
2-[(4-phenylphenyl)methylsulfanylmethyl]isoindole-1,3-dione
CID 15147130

Frequently Asked Questions

What is the IUPAC name of 2,3,11-trimethyl-5-[2-[(4-phenylphenyl)methylamino]ethyl]benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 2,3,11-trimethyl-5-[2-[(4-phenylphenyl)methylamino]ethyl]benzo[b][1,4]benzodiazepin-6-one (CID 164683048) is 2,3,11-trimethyl-5-[2-[(4-phenylphenyl)methylamino]ethyl]benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2,3,11-trimethyl-5-[2-[(4-phenylphenyl)methylamino]ethyl]benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2,3,11-trimethyl-5-[2-[(4-phenylphenyl)methylamino]ethyl]benzo[b][1,4]benzodiazepin-6-one is Cc1cc2c(cc1C)N(C)c1ccccc1C(=O)N2CCNCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2,3,11-trimethyl-5-[2-[(4-phenylphenyl)methylamino]ethyl]benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is XHRNLVNPHJLYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O/c1-22-19-29-30(20-23(22)2)34(31(35)27-11-7-8-12-28(27)33(29)3)18-17-32-21-24-13-15-26(16-14-24)25-9-5-4-6-10-25/h4-16,19-20,32H,17-18,21H2,1-3H3.
What are the key properties of 2,3,11-trimethyl-5-[2-[(4-phenylphenyl)methylamino]ethyl]benzo[b][1,4]benzodiazepin-6-one?
2,3,11-trimethyl-5-[2-[(4-phenylphenyl)methylamino]ethyl]benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 461.61 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,11-trimethyl-5-[2-[(4-phenylphenyl)methylamino]ethyl]benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 164683048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).