(5S)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol;hydrochloride

C11H13Cl2F2NO2 — CID 137373477

IUPAC(5S)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol;hydrochloride
SMILESCl.OC[C@@]1(O)c2cc(Cl)ccc2NCCC1(F)F
InChIInChI=1S/C11H12ClF2NO2.ClH/c12-7-1-2-9-8(5-7)10(17,6-16)11(13,14)3-4-15-9;/h1-2,5,15-17H,3-4,6H2;1H/t10-;/m1./s1
InChIKeyVVZQOJGFPBWNNC-HNCPQSOCSA-N
MW300.13 g/mol
LogP2.39
Rot. Bonds1

About (5S)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol;hydrochloride

(5S)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol;hydrochloride (PubChem CID 137373477) has the molecular formula C11H13Cl2F2NO2 and a molecular weight of 300.13 g/mol. Its IUPAC name is (5S)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol;hydrochloride.

Molecular Properties

Compound Name(5S)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol;hydrochloride
PubChem CID137373477
Molecular FormulaC11H13Cl2F2NO2
Molecular Weight300.13 g/mol
Exact Mass299.03
IUPAC Name(5S)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol;hydrochloride
SMILESCl.OC[C@@]1(O)c2cc(Cl)ccc2NCCC1(F)F
InChIInChI=1S/C11H12ClF2NO2.ClH/c12-7-1-2-9-8(5-7)10(17,6-16)11(13,14)3-4-15-9;/h1-2,5,15-17H,3-4,6H2;1H/t10-;/m1./s1
InChIKeyVVZQOJGFPBWNNC-HNCPQSOCSA-N
XLogP2.39
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.39
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-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol;hydrochloride?
The IUPAC name of (5S)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol;hydrochloride (CID 137373477) is (5S)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol;hydrochloride.
What is the SMILES notation for (5S)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol;hydrochloride?
The canonical SMILES for (5S)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol;hydrochloride is Cl.OC[C@@]1(O)c2cc(Cl)ccc2NCCC1(F)F.
What is the InChIKey of (5S)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol;hydrochloride?
The InChIKey is VVZQOJGFPBWNNC-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H12ClF2NO2.ClH/c12-7-1-2-9-8(5-7)10(17,6-16)11(13,14)3-4-15-9;/h1-2,5,15-17H,3-4,6H2;1H/t10-;/m1./s1.
What are the key properties of (5S)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol;hydrochloride?
(5S)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol;hydrochloride has a molecular weight of 300.13 g/mol, XLogP of 2.39, 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-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol;hydrochloride is sourced from PubChem (CID 137373477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).