N-[4-[5-acetyl-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide

C30H29N3O4 — CID 123739148

IUPACN-[4-[5-acetyl-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide
SMILESCOc1ccc(C2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)C3c3ccc(NC(C)=O)cc3)C2)cc1
InChIInChI=1S/C30H29N3O4/c1-18(34)31-23-12-8-21(9-13-23)30-29-26(32-25-6-4-5-7-27(25)33(30)19(2)35)16-22(17-28(29)36)20-10-14-24(37-3)15-11-20/h4-15,22,29-30H,16-17H2,1-3H3,(H,31,34)
InChIKeyCTROFDYMOWXFGB-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.60
Rot. Bonds4

About N-[4-[5-acetyl-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide

N-[4-[5-acetyl-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide (PubChem CID 123739148) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[4-[5-acetyl-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-acetyl-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide
PubChem CID123739148
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC NameN-[4-[5-acetyl-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide
SMILESCOc1ccc(C2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)C3c3ccc(NC(C)=O)cc3)C2)cc1
InChIInChI=1S/C30H29N3O4/c1-18(34)31-23-12-8-21(9-13-23)30-29-26(32-25-6-4-5-7-27(25)33(30)19(2)35)16-22(17-28(29)36)20-10-14-24(37-3)15-11-20/h4-15,22,29-30H,16-17H2,1-3H3,(H,31,34)
InChIKeyCTROFDYMOWXFGB-UHFFFAOYSA-N
XLogP5.60
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[5-acetyl-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide with MolForge

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Related Compounds

5-acetyl-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 74725168
methyl 4-[5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 23746495
5-acetyl-6-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 123498649
[3-[5-acetyl-9-(4-chlorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 23917696
6-(3-fluorophenyl)-9-(4-methoxyphenyl)-5-(thiophene-2-carbonyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 23917690
4-[(6S,6aR,9S)-6-(3-methoxyphenyl)-7-oxo-9-phenyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 6984470
4-[6-(3-methoxyphenyl)-9-(4-methylphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 23861879
9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 23833498
4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 23917695
(6R,6aR,9S)-5-acetyl-6-(4-methoxyphenyl)-9-methyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2029191
1-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone
CID 2967936
6-(2-butan-2-yloxyphenyl)-9-(3,4-dimethoxyphenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 23889711

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-acetyl-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-acetyl-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide (CID 123739148) is N-[4-[5-acetyl-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-acetyl-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-acetyl-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide is COc1ccc(C2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)C3c3ccc(NC(C)=O)cc3)C2)cc1.
What is the InChIKey of N-[4-[5-acetyl-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide?
The InChIKey is CTROFDYMOWXFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-18(34)31-23-12-8-21(9-13-23)30-29-26(32-25-6-4-5-7-27(25)33(30)19(2)35)16-22(17-28(29)36)20-10-14-24(37-3)15-11-20/h4-15,22,29-30H,16-17H2,1-3H3,(H,31,34).
What are the key properties of N-[4-[5-acetyl-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide?
N-[4-[5-acetyl-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide has a molecular weight of 495.58 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-acetyl-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide is sourced from PubChem (CID 123739148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).