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

C29H30ClN3O3 — CID 25007365

IUPAC5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-4a,6,8,10,11,11a-hexahydropyrido[3,4-b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1C(c2ccc(OCc3ccccc3)c(Cl)c2)C2=C(CC(C)(C)CC2=O)NC2C=NC=CC21
InChIInChI=1S/C29H30ClN3O3/c1-18(34)33-24-11-12-31-16-23(24)32-22-14-29(2,3)15-25(35)27(22)28(33)20-9-10-26(21(30)13-20)36-17-19-7-5-4-6-8-19/h4-13,16,23-24,28,32H,14-15,17H2,1-3H3
InChIKeyDDPNLMKZUFJKAN-UHFFFAOYSA-N
MW504.03 g/mol
LogP5.39
Rot. Bonds4

About 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

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 (PubChem CID 25007365) has the molecular formula C29H30ClN3O3 and a molecular weight of 504.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-4a,6,8,10,11,11a-hexahydropyrido[3,4-b][1,4]benzodiazepin-7-one
PubChem CID25007365
Molecular FormulaC29H30ClN3O3
Molecular Weight504.03 g/mol
Exact Mass503.20
IUPAC Name5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-4a,6,8,10,11,11a-hexahydropyrido[3,4-b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1C(c2ccc(OCc3ccccc3)c(Cl)c2)C2=C(CC(C)(C)CC2=O)NC2C=NC=CC21
InChIInChI=1S/C29H30ClN3O3/c1-18(34)33-24-11-12-31-16-23(24)32-22-14-29(2,3)15-25(35)27(22)28(33)20-9-10-26(21(30)13-20)36-17-19-7-5-4-6-8-19/h4-13,16,23-24,28,32H,14-15,17H2,1-3H3
InChIKeyDDPNLMKZUFJKAN-UHFFFAOYSA-N
XLogP5.39
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-benzoyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4197946
5-benzoyl-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3565522
6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2882100
(6R)-6-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 42578943
2-[2-chloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]acetic acid
CID 126077067
2-ethylsulfanyl-9-(3-methoxy-4-phenylmethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696080
benzyl 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3091121
4-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 4527951
(6R)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 25220915
6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3721746
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1C(c2ccc(OCc3ccccc3)c(Cl)c2)C2=C(CC(C)(C)CC2=O)NC2C=NC=CC21.
What is the InChIKey of 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?
The InChIKey is DDPNLMKZUFJKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O3/c1-18(34)33-24-11-12-31-16-23(24)32-22-14-29(2,3)15-25(35)27(22)28(33)20-9-10-26(21(30)13-20)36-17-19-7-5-4-6-8-19/h4-13,16,23-24,28,32H,14-15,17H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 504.03 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25007365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).