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

C12H12ClF2NO4 — CID 137373451

IUPAC(5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(F)[C@@](O)(CO)c2cc(Cl)ccc21
InChIInChI=1S/C12H12ClF2NO4/c13-7-1-2-9-8(5-7)11(20,6-17)12(14,15)3-4-16(9)10(18)19/h1-2,5,17,20H,3-4,6H2,(H,18,19)/t11-/m1/s1
InChIKeyCIVPKXQWBCUTAY-LLVKDONJSA-N
MW307.68 g/mol
LogP2.04
Rot. Bonds1

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

(5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylic acid (PubChem CID 137373451) has the molecular formula C12H12ClF2NO4 and a molecular weight of 307.68 g/mol. Its IUPAC name is (5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylic acid.

Molecular Properties

Compound Name(5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylic acid
PubChem CID137373451
Molecular FormulaC12H12ClF2NO4
Molecular Weight307.68 g/mol
Exact Mass307.04
IUPAC Name(5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(F)[C@@](O)(CO)c2cc(Cl)ccc21
InChIInChI=1S/C12H12ClF2NO4/c13-7-1-2-9-8(5-7)11(20,6-17)12(14,15)3-4-16(9)10(18)19/h1-2,5,17,20H,3-4,6H2,(H,18,19)/t11-/m1/s1
InChIKeyCIVPKXQWBCUTAY-LLVKDONJSA-N
XLogP2.04
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.68
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylic acid?
The IUPAC name of (5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylic acid (CID 137373451) is (5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylic acid.
What is the SMILES notation for (5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylic acid?
The canonical SMILES for (5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylic acid is O=C(O)N1CCC(F)(F)[C@@](O)(CO)c2cc(Cl)ccc21.
What is the InChIKey of (5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylic acid?
The InChIKey is CIVPKXQWBCUTAY-LLVKDONJSA-N. The full InChI is InChI=1S/C12H12ClF2NO4/c13-7-1-2-9-8(5-7)11(20,6-17)12(14,15)3-4-16(9)10(18)19/h1-2,5,17,20H,3-4,6H2,(H,18,19)/t11-/m1/s1.
What are the key properties of (5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylic acid?
(5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylic acid has a molecular weight of 307.68 g/mol, XLogP of 2.04, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylic acid is sourced from PubChem (CID 137373451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).