(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-ol

C17H14BrClF2N2O — CID 175361325

IUPAC(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-ol
SMILESCC[C@@H]1N=C(c2c(F)cccc2F)c2c(ccc(Br)c2Cl)NC1O
InChIInChI=1S/C17H14BrClF2N2O/c1-2-11-17(24)23-12-7-6-8(18)15(19)14(12)16(22-11)13-9(20)4-3-5-10(13)21/h3-7,11,17,23-24H,2H2,1H3/t11-,17?/m0/s1
InChIKeyDIHUFMDDYZRABQ-PIJUOJQZSA-N
MW415.67 g/mol
LogP4.74
Rot. Bonds2

About (3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-ol

(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-ol (PubChem CID 175361325) has the molecular formula C17H14BrClF2N2O and a molecular weight of 415.67 g/mol. Its IUPAC name is (3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-ol.

Molecular Properties

Compound Name(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-ol
PubChem CID175361325
Molecular FormulaC17H14BrClF2N2O
Molecular Weight415.67 g/mol
Exact Mass413.99
IUPAC Name(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-ol
SMILESCC[C@@H]1N=C(c2c(F)cccc2F)c2c(ccc(Br)c2Cl)NC1O
InChIInChI=1S/C17H14BrClF2N2O/c1-2-11-17(24)23-12-7-6-8(18)15(19)14(12)16(22-11)13-9(20)4-3-5-10(13)21/h3-7,11,17,23-24H,2H2,1H3/t11-,17?/m0/s1
InChIKeyDIHUFMDDYZRABQ-PIJUOJQZSA-N
XLogP4.74
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.67
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-3H-1,4-benzodiazepin-2-yl]hydrazine
CID 162469168
7-bromo-6-chloro-5-(2,6-difluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine
CID 172737199
(3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 175857059
(3S)-7-bromo-6-chloro-5-(3-fluoro-2-pyridinyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 157138722
6-chloro-5-(2,6-difluorophenyl)-3-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine
CID 175585439
7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 21497504
1-(3-bromo-2-chloro-6-fluorophenyl)propan-1-ol
CID 171366034
6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 162346251
6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 162346324
4-(2-chloro-6-fluorophenyl)-3-ethylpiperidine
CID 79320257
1-bromo-2-chloro-4-fluoro-3-methylbenzene
CID 2736227
[(3S)-6-bromo-7-chloro-5-(2,6-difluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine
CID 162469211

Frequently Asked Questions

What is the IUPAC name of (3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-ol?
The IUPAC name of (3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-ol (CID 175361325) is (3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-ol.
What is the SMILES notation for (3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-ol?
The canonical SMILES for (3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-ol is CC[C@@H]1N=C(c2c(F)cccc2F)c2c(ccc(Br)c2Cl)NC1O.
What is the InChIKey of (3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-ol?
The InChIKey is DIHUFMDDYZRABQ-PIJUOJQZSA-N. The full InChI is InChI=1S/C17H14BrClF2N2O/c1-2-11-17(24)23-12-7-6-8(18)15(19)14(12)16(22-11)13-9(20)4-3-5-10(13)21/h3-7,11,17,23-24H,2H2,1H3/t11-,17?/m0/s1.
What are the key properties of (3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-ol?
(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-ol has a molecular weight of 415.67 g/mol, XLogP of 4.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-ol is sourced from PubChem (CID 175361325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).