5-acetyl-6-(2-chloro-4-prop-2-enoxyphenyl)-9,9-dimethyl-4a,6,8,10,11,11a-hexahydropyrido[3,4-b][1,4]benzodiazepin-7-one

C25H28ClN3O3 — CID 25007724

IUPAC5-acetyl-6-(2-chloro-4-prop-2-enoxyphenyl)-9,9-dimethyl-4a,6,8,10,11,11a-hexahydropyrido[3,4-b][1,4]benzodiazepin-7-one
SMILESC=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3C=NC=CC3N2C(C)=O)c(Cl)c1
InChIInChI=1S/C25H28ClN3O3/c1-5-10-32-16-6-7-17(18(26)11-16)24-23-19(12-25(3,4)13-22(23)31)28-20-14-27-9-8-21(20)29(24)15(2)30/h5-9,11,14,20-21,24,28H,1,10,12-13H2,2-4H3
InChIKeyWJYASLOYDMNLPB-UHFFFAOYSA-N
MW453.97 g/mol
LogP4.38
Rot. Bonds4

About 5-acetyl-6-(2-chloro-4-prop-2-enoxyphenyl)-9,9-dimethyl-4a,6,8,10,11,11a-hexahydropyrido[3,4-b][1,4]benzodiazepin-7-one

5-acetyl-6-(2-chloro-4-prop-2-enoxyphenyl)-9,9-dimethyl-4a,6,8,10,11,11a-hexahydropyrido[3,4-b][1,4]benzodiazepin-7-one (PubChem CID 25007724) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 5-acetyl-6-(2-chloro-4-prop-2-enoxyphenyl)-9,9-dimethyl-4a,6,8,10,11,11a-hexahydropyrido[3,4-b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-acetyl-6-(2-chloro-4-prop-2-enoxyphenyl)-9,9-dimethyl-4a,6,8,10,11,11a-hexahydropyrido[3,4-b][1,4]benzodiazepin-7-one
PubChem CID25007724
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name5-acetyl-6-(2-chloro-4-prop-2-enoxyphenyl)-9,9-dimethyl-4a,6,8,10,11,11a-hexahydropyrido[3,4-b][1,4]benzodiazepin-7-one
SMILESC=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3C=NC=CC3N2C(C)=O)c(Cl)c1
InChIInChI=1S/C25H28ClN3O3/c1-5-10-32-16-6-7-17(18(26)11-16)24-23-19(12-25(3,4)13-22(23)31)28-20-14-27-9-8-21(20)29(24)15(2)30/h5-9,11,14,20-21,24,28H,1,10,12-13H2,2-4H3
InChIKeyWJYASLOYDMNLPB-UHFFFAOYSA-N
XLogP4.38
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-acetyl-6-(2-chloro-4-prop-2-enoxyphenyl)-9,9-dimethyl-4a,6,8,10,11,11a-hexahydropyrido[3,4-b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-4a,6,8,10,11,11a-hexahydropyrido[3,4-b][1,4]benzodiazepin-7-one
CID 25007365
6-[2-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 71070149
(2-amino-2-oxoethyl) 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate
CID 71070023
(9S)-9-(2,4-dichlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1086582
2-[[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]sulfonyl]-N-methylsulfonylacetamide
CID 25151694
5-acetyl-6-(2,4-dichlorophenyl)-N-[1-(dimethylamino)propyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-2-carboxamide
CID 68991889
2-morpholin-4-ylethyl 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate
CID 71070027
5-acetyl-2-[(butan-2-ylamino)methyl]-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 68991886
6-[2-chloro-4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 143735645
prop-2-enyl (4R)-4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989631
12-[4-[[3,5-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 138981684
5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;5-acetyl-6-(2,4-dichlorophenyl)-9,9,11-trimethyl-8,10-dihydro-6H-benzo[b][1,4]benzodiazepin-7-one;iodomethane;methane
CID 157327419

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-(2-chloro-4-prop-2-enoxyphenyl)-9,9-dimethyl-4a,6,8,10,11,11a-hexahydropyrido[3,4-b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-acetyl-6-(2-chloro-4-prop-2-enoxyphenyl)-9,9-dimethyl-4a,6,8,10,11,11a-hexahydropyrido[3,4-b][1,4]benzodiazepin-7-one (CID 25007724) is 5-acetyl-6-(2-chloro-4-prop-2-enoxyphenyl)-9,9-dimethyl-4a,6,8,10,11,11a-hexahydropyrido[3,4-b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-acetyl-6-(2-chloro-4-prop-2-enoxyphenyl)-9,9-dimethyl-4a,6,8,10,11,11a-hexahydropyrido[3,4-b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-acetyl-6-(2-chloro-4-prop-2-enoxyphenyl)-9,9-dimethyl-4a,6,8,10,11,11a-hexahydropyrido[3,4-b][1,4]benzodiazepin-7-one is C=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3C=NC=CC3N2C(C)=O)c(Cl)c1.
What is the InChIKey of 5-acetyl-6-(2-chloro-4-prop-2-enoxyphenyl)-9,9-dimethyl-4a,6,8,10,11,11a-hexahydropyrido[3,4-b][1,4]benzodiazepin-7-one?
The InChIKey is WJYASLOYDMNLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-5-10-32-16-6-7-17(18(26)11-16)24-23-19(12-25(3,4)13-22(23)31)28-20-14-27-9-8-21(20)29(24)15(2)30/h5-9,11,14,20-21,24,28H,1,10,12-13H2,2-4H3.
What are the key properties of 5-acetyl-6-(2-chloro-4-prop-2-enoxyphenyl)-9,9-dimethyl-4a,6,8,10,11,11a-hexahydropyrido[3,4-b][1,4]benzodiazepin-7-one?
5-acetyl-6-(2-chloro-4-prop-2-enoxyphenyl)-9,9-dimethyl-4a,6,8,10,11,11a-hexahydropyrido[3,4-b][1,4]benzodiazepin-7-one has a molecular weight of 453.97 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-(2-chloro-4-prop-2-enoxyphenyl)-9,9-dimethyl-4a,6,8,10,11,11a-hexahydropyrido[3,4-b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 25007724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).