(2-chloro-6-fluorophenyl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone

C34H29ClF2N2O4S — CID 143735715

IUPAC(2-chloro-6-fluorophenyl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone
SMILESCC1(C)CC2=C(C(c3ccc(OCc4ccccc4)cc3F)N(C(=O)c3c(F)cccc3Cl)c3cccc(O)c3N2)S(=O)C1
InChIInChI=1S/C34H29ClF2N2O4S/c1-34(2)17-26-32(44(42)19-34)31(22-15-14-21(16-25(22)37)43-18-20-8-4-3-5-9-20)39(27-12-7-13-28(40)30(27)38-26)33(41)29-23(35)10-6-11-24(29)36/h3-16,31,38,40H,17-19H2,1-2H3
InChIKeyYAXPRQZOWSAYSA-UHFFFAOYSA-N
MW635.13 g/mol
LogP8.11
Rot. Bonds5

About (2-chloro-6-fluorophenyl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone

(2-chloro-6-fluorophenyl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone (PubChem CID 143735715) has the molecular formula C34H29ClF2N2O4S and a molecular weight of 635.13 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone
PubChem CID143735715
Molecular FormulaC34H29ClF2N2O4S
Molecular Weight635.13 g/mol
Exact Mass634.15
IUPAC Name(2-chloro-6-fluorophenyl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone
SMILESCC1(C)CC2=C(C(c3ccc(OCc4ccccc4)cc3F)N(C(=O)c3c(F)cccc3Cl)c3cccc(O)c3N2)S(=O)C1
InChIInChI=1S/C34H29ClF2N2O4S/c1-34(2)17-26-32(44(42)19-34)31(22-15-14-21(16-25(22)37)43-18-20-8-4-3-5-9-20)39(27-12-7-13-28(40)30(27)38-26)33(41)29-23(35)10-6-11-24(29)36/h3-16,31,38,40H,17-19H2,1-2H3
InChIKeyYAXPRQZOWSAYSA-UHFFFAOYSA-N
XLogP8.11
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.13
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-chloro-6-fluorophenyl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone with MolForge

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Related Compounds

[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 143736014
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
6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(pyridazine-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 143735570
6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 44574809
(2,2-dimethyl-3H-1-benzofuran-7-yl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone
CID 25005872
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-[4-(2-chlorophenoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(6-methyl-2-pyridinyl)methanone
CID 143735877
(4-methoxyphenyl) 4-(2,2-dimethylbutyl)-2-(2-fluoro-4-phenylmethoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepine-1-carboxylate
CID 143735884
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-fluoro-4-methoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(3-methylpyridine-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 143735609
(2,5-dimethyl-1,3-oxazol-4-yl)-[5-[2-fluoro-4-[[3-(methoxymethoxy)phenyl]methoxy]phenyl]-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone
CID 89250930
[5-[4-(1,1-difluoro-2-phenylethyl)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2-fluorophenyl)methanone
CID 75289351

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone?
The IUPAC name of (2-chloro-6-fluorophenyl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone (CID 143735715) is (2-chloro-6-fluorophenyl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone?
The canonical SMILES for (2-chloro-6-fluorophenyl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone is CC1(C)CC2=C(C(c3ccc(OCc4ccccc4)cc3F)N(C(=O)c3c(F)cccc3Cl)c3cccc(O)c3N2)S(=O)C1.
What is the InChIKey of (2-chloro-6-fluorophenyl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone?
The InChIKey is YAXPRQZOWSAYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClF2N2O4S/c1-34(2)17-26-32(44(42)19-34)31(22-15-14-21(16-25(22)37)43-18-20-8-4-3-5-9-20)39(27-12-7-13-28(40)30(27)38-26)33(41)29-23(35)10-6-11-24(29)36/h3-16,31,38,40H,17-19H2,1-2H3.
What are the key properties of (2-chloro-6-fluorophenyl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone?
(2-chloro-6-fluorophenyl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone has a molecular weight of 635.13 g/mol, XLogP of 8.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone is sourced from PubChem (CID 143735715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).