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

C32H35ClN2O5S — CID 143736119

IUPAC6-(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
SMILESCC1(C)CC(=O)C2=C(C1)Nc1c(O)cccc1NC2c1ccc(OCc2ccccc2)cc1Cl.COC(=O)CCS
InChIInChI=1S/C28H27ClN2O3.C4H8O2S/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;1-6-4(5)2-3-7/h3-13,26,30-32H,14-16H2,1-2H3;7H,2-3H2,1H3
InChIKeyKQLADHNTVJBWKZ-UHFFFAOYSA-N
MW595.16 g/mol
LogP7.33
Rot. Bonds6

About 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

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 (PubChem CID 143736119) has the molecular formula C32H35ClN2O5S and a molecular weight of 595.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID143736119
Molecular FormulaC32H35ClN2O5S
Molecular Weight595.16 g/mol
Exact Mass594.20
IUPAC Name6-(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
SMILESCC1(C)CC(=O)C2=C(C1)Nc1c(O)cccc1NC2c1ccc(OCc2ccccc2)cc1Cl.COC(=O)CCS
InChIInChI=1S/C28H27ClN2O3.C4H8O2S/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;1-6-4(5)2-3-7/h3-13,26,30-32H,14-16H2,1-2H3;7H,2-3H2,1H3
InChIKeyKQLADHNTVJBWKZ-UHFFFAOYSA-N
XLogP7.33
TPSA96.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.16
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-(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
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
9-(2-ethoxy-4-phenylmethoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 23769917
(4R)-7,7-dimethyl-4-(3-phenylmethoxyphenyl)-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 7860441
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
(6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1002845
(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
1-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-pyrrolidin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 71070136
6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 44574813
N-(2-chlorophenyl)-4-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanamide
CID 71070163

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(=O)C2=C(C1)Nc1c(O)cccc1NC2c1ccc(OCc2ccccc2)cc1Cl.COC(=O)CCS.
What is the InChIKey of 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?
The InChIKey is KQLADHNTVJBWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O3.C4H8O2S/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;1-6-4(5)2-3-7/h3-13,26,30-32H,14-16H2,1-2H3;7H,2-3H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 595.16 g/mol, XLogP of 7.33, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143736119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).