4-[[(3R)-7-(3,5-difluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenol

C34H32F2N4O4S — CID 71457055

IUPAC4-[[(3R)-7-(3,5-difluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenol
SMILESCOc1ccc(S(=O)(=O)N2Cc3cc(-c4cc(F)cc(F)c4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(O)cc2)cc1
InChIInChI=1S/C34H32F2N4O4S/c1-38-22-37-18-30(38)21-39-20-29(13-23-3-6-31(41)7-4-23)40(45(42,43)33-10-8-32(44-2)9-11-33)19-26-14-24(5-12-34(26)39)25-15-27(35)17-28(36)16-25/h3-12,14-18,22,29,41H,13,19-21H2,1-2H3/t29-/m1/s1
InChIKeyXABPQJSJWJQXDH-GDLZYMKVSA-N
MW630.72 g/mol
LogP5.90
Rot. Bonds8

About 4-[[(3R)-7-(3,5-difluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenol

4-[[(3R)-7-(3,5-difluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenol (PubChem CID 71457055) has the molecular formula C34H32F2N4O4S and a molecular weight of 630.72 g/mol. Its IUPAC name is 4-[[(3R)-7-(3,5-difluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(3R)-7-(3,5-difluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenol
PubChem CID71457055
Molecular FormulaC34H32F2N4O4S
Molecular Weight630.72 g/mol
Exact Mass630.21
IUPAC Name4-[[(3R)-7-(3,5-difluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenol
SMILESCOc1ccc(S(=O)(=O)N2Cc3cc(-c4cc(F)cc(F)c4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(O)cc2)cc1
InChIInChI=1S/C34H32F2N4O4S/c1-38-22-37-18-30(38)21-39-20-29(13-23-3-6-31(41)7-4-23)40(45(42,43)33-10-8-32(44-2)9-11-33)19-26-14-24(5-12-34(26)39)25-15-27(35)17-28(36)16-25/h3-12,14-18,22,29,41H,13,19-21H2,1-2H3/t29-/m1/s1
InChIKeyXABPQJSJWJQXDH-GDLZYMKVSA-N
XLogP5.90
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(3R)-7-(3,5-difluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenol with MolForge

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Related Compounds

[4-[[(3R)-7-(5-formylfuran-2-yl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] N-benzylcarbamate
CID 51351830
1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612773
(2R,3R)-1-(4-methoxyphenyl)sulfonyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 124799679
3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 102288199
4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 18422511
(1R,12S,13R,17R)-3-benzyl-7-methoxy-15,15-dimethyl-11-(4-methylphenyl)sulfonyl-14,16,18-trioxa-3,11-diazatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene
CID 46193294
(2,4-difluoro-6-hydroxyphenyl)-[(2S)-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 95165164
(3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride
CID 131723522
3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 118138114
1,3-difluoro-5-(4-methoxyphenyl)benzene
CID 11499528
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
3-benzyl-N,N-diethyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carboxamide
CID 18422409

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-7-(3,5-difluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenol?
The IUPAC name of 4-[[(3R)-7-(3,5-difluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenol (CID 71457055) is 4-[[(3R)-7-(3,5-difluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[(3R)-7-(3,5-difluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenol?
The canonical SMILES for 4-[[(3R)-7-(3,5-difluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenol is COc1ccc(S(=O)(=O)N2Cc3cc(-c4cc(F)cc(F)c4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(O)cc2)cc1.
What is the InChIKey of 4-[[(3R)-7-(3,5-difluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenol?
The InChIKey is XABPQJSJWJQXDH-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H32F2N4O4S/c1-38-22-37-18-30(38)21-39-20-29(13-23-3-6-31(41)7-4-23)40(45(42,43)33-10-8-32(44-2)9-11-33)19-26-14-24(5-12-34(26)39)25-15-27(35)17-28(36)16-25/h3-12,14-18,22,29,41H,13,19-21H2,1-2H3/t29-/m1/s1.
What are the key properties of 4-[[(3R)-7-(3,5-difluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenol?
4-[[(3R)-7-(3,5-difluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenol has a molecular weight of 630.72 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-7-(3,5-difluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenol is sourced from PubChem (CID 71457055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).