N-[(4-chlorophenyl)methyl]-2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide

C32H35ClN4O2 — CID 19056934

IUPACN-[(4-chlorophenyl)methyl]-2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
SMILESCN(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H35ClN4O2/c1-32(2)17-26-30(28(38)18-32)31(22-11-15-24(16-12-22)36(3)4)37(27-8-6-5-7-25(27)35-26)20-29(39)34-19-21-9-13-23(33)14-10-21/h5-16,31,35H,17-20H2,1-4H3,(H,34,39)
InChIKeyOOBNSFNXVHXQIK-UHFFFAOYSA-N
MW543.11 g/mol
LogP6.34
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide (PubChem CID 19056934) has the molecular formula C32H35ClN4O2 and a molecular weight of 543.11 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
PubChem CID19056934
Molecular FormulaC32H35ClN4O2
Molecular Weight543.11 g/mol
Exact Mass542.24
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
SMILESCN(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H35ClN4O2/c1-32(2)17-26-30(28(38)18-32)31(22-11-15-24(16-12-22)36(3)4)37(27-8-6-5-7-25(27)35-26)20-29(39)34-19-21-9-13-23(33)14-10-21/h5-16,31,35H,17-20H2,1-4H3,(H,34,39)
InChIKeyOOBNSFNXVHXQIK-UHFFFAOYSA-N
XLogP6.34
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.11
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide (CID 19056934) is N-[(4-chlorophenyl)methyl]-2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide is CN(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
The InChIKey is OOBNSFNXVHXQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O2/c1-32(2)17-26-30(28(38)18-32)31(22-11-15-24(16-12-22)36(3)4)37(27-8-6-5-7-25(27)35-26)20-29(39)34-19-21-9-13-23(33)14-10-21/h5-16,31,35H,17-20H2,1-4H3,(H,34,39).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide has a molecular weight of 543.11 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide is sourced from PubChem (CID 19056934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).