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

C28H29ClN2O3 — CID 143735645

IUPAC6-[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
SMILESCC1(C)CC(=O)C2=C(C1)Nc1c(O)cccc1NC2c1ccc(OCC2=CCCC=C2)cc1Cl
InChIInChI=1S/C28H29ClN2O3/c1-28(2)14-22-25(24(33)15-28)26(30-21-9-6-10-23(32)27(21)31-22)19-12-11-18(13-20(19)29)34-16-17-7-4-3-5-8-17/h4,6-13,26,30-32H,3,5,14-16H2,1-2H3
InChIKeyUTENZBGWPCZDQQ-UHFFFAOYSA-N
MW477.00 g/mol
LogP6.92
Rot. Bonds4

About 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

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 (PubChem CID 143735645) has the molecular formula C28H29ClN2O3 and a molecular weight of 477.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID143735645
Molecular FormulaC28H29ClN2O3
Molecular Weight477.00 g/mol
Exact Mass476.19
IUPAC Name6-[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
SMILESCC1(C)CC(=O)C2=C(C1)Nc1c(O)cccc1NC2c1ccc(OCC2=CCCC=C2)cc1Cl
InChIInChI=1S/C28H29ClN2O3/c1-28(2)14-22-25(24(33)15-28)26(30-21-9-6-10-23(32)27(21)31-22)19-12-11-18(13-20(19)29)34-16-17-7-4-3-5-8-17/h4,6-13,26,30-32H,3,5,14-16H2,1-2H3
InChIKeyUTENZBGWPCZDQQ-UHFFFAOYSA-N
XLogP6.92
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.00
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5-[2-chloro-4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-2,2-dimethyl-4-oxo-3,5,6,11-tetrahydro-1H-thiopyrano[2,3-c][1,5]benzodiazepin-10-ol
CID 143736006
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
6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;methyl 3-sulfanylpropanoate
CID 143736119
(6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1002845
6-(3-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2867606
(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
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
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
(6S)-6-[3-[(4-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 100817220
(6R)-6-[3-[(4-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 100817219
6-(2-hydroxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3152933
(6R)-6-(2-hydroxy-5-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1086070

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(=O)C2=C(C1)Nc1c(O)cccc1NC2c1ccc(OCC2=CCCC=C2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is UTENZBGWPCZDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O3/c1-28(2)14-22-25(24(33)15-28)26(30-21-9-6-10-23(32)27(21)31-22)19-12-11-18(13-20(19)29)34-16-17-7-4-3-5-8-17/h4,6-13,26,30-32H,3,5,14-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 477.00 g/mol, XLogP of 6.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143735645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).