5-acetyl-4-(4-methylphenyl)-1,2,4,10-tetrahydrocyclopenta[c][1,5]benzodiazepin-3-one

C21H20N2O2 — CID 147206322

IUPAC5-acetyl-4-(4-methylphenyl)-1,2,4,10-tetrahydrocyclopenta[c][1,5]benzodiazepin-3-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)CC2)C1c1ccc(C)cc1
InChIInChI=1S/C21H20N2O2/c1-13-7-9-15(10-8-13)21-20-17(11-12-19(20)25)22-16-5-3-4-6-18(16)23(21)14(2)24/h3-10,21-22H,11-12H2,1-2H3
InChIKeyCEIOOGXGDXVJHU-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.13
Rot. Bonds1

About 5-acetyl-4-(4-methylphenyl)-1,2,4,10-tetrahydrocyclopenta[c][1,5]benzodiazepin-3-one

5-acetyl-4-(4-methylphenyl)-1,2,4,10-tetrahydrocyclopenta[c][1,5]benzodiazepin-3-one (PubChem CID 147206322) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 5-acetyl-4-(4-methylphenyl)-1,2,4,10-tetrahydrocyclopenta[c][1,5]benzodiazepin-3-one.

Molecular Properties

Compound Name5-acetyl-4-(4-methylphenyl)-1,2,4,10-tetrahydrocyclopenta[c][1,5]benzodiazepin-3-one
PubChem CID147206322
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name5-acetyl-4-(4-methylphenyl)-1,2,4,10-tetrahydrocyclopenta[c][1,5]benzodiazepin-3-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)CC2)C1c1ccc(C)cc1
InChIInChI=1S/C21H20N2O2/c1-13-7-9-15(10-8-13)21-20-17(11-12-19(20)25)22-16-5-3-4-6-18(16)23(21)14(2)24/h3-10,21-22H,11-12H2,1-2H3
InChIKeyCEIOOGXGDXVJHU-UHFFFAOYSA-N
XLogP4.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6S,9S)-5-acetyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1020840
(6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 713119
(6S,9R)-5-acetyl-6-(4-methoxyphenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493090
(6S,9S)-5-acetyl-9-(4-tert-butylphenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41068680
(6R,9S)-5-acetyl-9-(3,4-dichlorophenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40842004
5-acetyl-9-methyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2981664
(6S)-6-(4-methylphenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 7278745
(6S,9S)-5-acetyl-9-(4-methylphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1076208
(6R,9R)-5-acetyl-9-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493104
[4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 7710701
(6S,9R)-5-acetyl-6,9-bis(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1080885
methyl 4-[(6S)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1415940

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(4-methylphenyl)-1,2,4,10-tetrahydrocyclopenta[c][1,5]benzodiazepin-3-one?
The IUPAC name of 5-acetyl-4-(4-methylphenyl)-1,2,4,10-tetrahydrocyclopenta[c][1,5]benzodiazepin-3-one (CID 147206322) is 5-acetyl-4-(4-methylphenyl)-1,2,4,10-tetrahydrocyclopenta[c][1,5]benzodiazepin-3-one.
What is the SMILES notation for 5-acetyl-4-(4-methylphenyl)-1,2,4,10-tetrahydrocyclopenta[c][1,5]benzodiazepin-3-one?
The canonical SMILES for 5-acetyl-4-(4-methylphenyl)-1,2,4,10-tetrahydrocyclopenta[c][1,5]benzodiazepin-3-one is CC(=O)N1c2ccccc2NC2=C(C(=O)CC2)C1c1ccc(C)cc1.
What is the InChIKey of 5-acetyl-4-(4-methylphenyl)-1,2,4,10-tetrahydrocyclopenta[c][1,5]benzodiazepin-3-one?
The InChIKey is CEIOOGXGDXVJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-13-7-9-15(10-8-13)21-20-17(11-12-19(20)25)22-16-5-3-4-6-18(16)23(21)14(2)24/h3-10,21-22H,11-12H2,1-2H3.
What are the key properties of 5-acetyl-4-(4-methylphenyl)-1,2,4,10-tetrahydrocyclopenta[c][1,5]benzodiazepin-3-one?
5-acetyl-4-(4-methylphenyl)-1,2,4,10-tetrahydrocyclopenta[c][1,5]benzodiazepin-3-one has a molecular weight of 332.40 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(4-methylphenyl)-1,2,4,10-tetrahydrocyclopenta[c][1,5]benzodiazepin-3-one is sourced from PubChem (CID 147206322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).