(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylic acid

C12H12ClF2NO3 — CID 137373432

IUPAC(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylic acid
SMILESC[C@@]1(O)c2cc(Cl)ccc2N(C(=O)O)CCC1(F)F
InChIInChI=1S/C12H12ClF2NO3/c1-11(19)8-6-7(13)2-3-9(8)16(10(17)18)5-4-12(11,14)15/h2-3,6,19H,4-5H2,1H3,(H,17,18)/t11-/m1/s1
InChIKeyNWYDSNNEUNLMOV-LLVKDONJSA-N
MW291.68 g/mol
LogP3.07
Rot. Bonds

About (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylic acid

(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylic acid (PubChem CID 137373432) has the molecular formula C12H12ClF2NO3 and a molecular weight of 291.68 g/mol. Its IUPAC name is (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylic acid.

Molecular Properties

Compound Name(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylic acid
PubChem CID137373432
Molecular FormulaC12H12ClF2NO3
Molecular Weight291.68 g/mol
Exact Mass291.05
IUPAC Name(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylic acid
SMILESC[C@@]1(O)c2cc(Cl)ccc2N(C(=O)O)CCC1(F)F
InChIInChI=1S/C12H12ClF2NO3/c1-11(19)8-6-7(13)2-3-9(8)16(10(17)18)5-4-12(11,14)15/h2-3,6,19H,4-5H2,1H3,(H,17,18)/t11-/m1/s1
InChIKeyNWYDSNNEUNLMOV-LLVKDONJSA-N
XLogP3.07
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.68
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate
CID 54166693
6-Chloro-4-hydroxy-1-(2,2,2-trifluoroethyl)-1H-quinolin-2-One
CID 54697738
7-Chloro-5-hydroxy-3-prop-2-enyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 59947958
7-Chloro-3-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 59947962
7-Chloro-5-hydroxy-3-methyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 59947975
7-Chloro-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 59947982
methyl N-[4-chloro-2-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate
CID 68392517
6-chloro-1-methyl-4-(trifluoromethyl)-4-vinyl-1,4-dihydro-2H-3,1-benzoxazin-2-one
CID 68487035
N-[[5-chloro-2-(methylamino)phenyl]-hydroxy-phenylmethyl]-N-(2,2,2-trifluoroethyl)formamide
CID 89056959
7-Chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylic acid
CID 137373425
(5S)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol
CID 137373450
(5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylic acid
CID 137373451

Frequently Asked Questions

What is the IUPAC name of (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylic acid?
The IUPAC name of (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylic acid (CID 137373432) is (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylic acid.
What is the SMILES notation for (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylic acid?
The canonical SMILES for (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylic acid is C[C@@]1(O)c2cc(Cl)ccc2N(C(=O)O)CCC1(F)F.
What is the InChIKey of (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylic acid?
The InChIKey is NWYDSNNEUNLMOV-LLVKDONJSA-N. The full InChI is InChI=1S/C12H12ClF2NO3/c1-11(19)8-6-7(13)2-3-9(8)16(10(17)18)5-4-12(11,14)15/h2-3,6,19H,4-5H2,1H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylic acid?
(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylic acid has a molecular weight of 291.68 g/mol, XLogP of 3.07, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylic acid is sourced from PubChem (CID 137373432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).