(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methylcarbamic acid

C12H13ClF2N2O3 — CID 137373510

IUPAC(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methylcarbamic acid
SMILESO=C(O)NCC1(O)c2cc(Cl)ccc2NCCC1(F)F
InChIInChI=1S/C12H13ClF2N2O3/c13-7-1-2-9-8(5-7)11(20,6-17-10(18)19)12(14,15)3-4-16-9/h1-2,5,16-17,20H,3-4,6H2,(H,18,19)
InChIKeyGMFNBLCLGWWWKR-UHFFFAOYSA-N
MW306.70 g/mol
LogP2.25
Rot. Bonds2

About (7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methylcarbamic acid

(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methylcarbamic acid (PubChem CID 137373510) has the molecular formula C12H13ClF2N2O3 and a molecular weight of 306.70 g/mol. Its IUPAC name is (7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methylcarbamic acid.

Molecular Properties

Compound Name(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methylcarbamic acid
PubChem CID137373510
Molecular FormulaC12H13ClF2N2O3
Molecular Weight306.70 g/mol
Exact Mass306.06
IUPAC Name(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methylcarbamic acid
SMILESO=C(O)NCC1(O)c2cc(Cl)ccc2NCCC1(F)F
InChIInChI=1S/C12H13ClF2N2O3/c13-7-1-2-9-8(5-7)11(20,6-17-10(18)19)12(14,15)3-4-16-9/h1-2,5,16-17,20H,3-4,6H2,(H,18,19)
InChIKeyGMFNBLCLGWWWKR-UHFFFAOYSA-N
XLogP2.25
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.70
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-ol
CID 56832777
Efavirenz amino alcohol methyl carbamate
CID 10760089
2-(2-Amino-5-chlorophenyl)-3-(ethylamino)-1,1,1-trifluoropropan-2-ol
CID 21018267
tert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate
CID 54166693
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
2-(2-Amino-5-chlorophenyl)-1,1,1-trifluoro-3-(methylamino)propan-2-ol
CID 59947987
2-(2-Amino-5-chlorophenyl)-1,1,1-trifluoro-3-(prop-2-enylamino)propan-2-ol
CID 59947999
2-(2-Amino-5-chlorophenyl)-3-(cyclopropylamino)-1,1,1-trifluoropropan-2-ol
CID 59948001
methyl N-[4-chloro-2-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate
CID 68392517

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methylcarbamic acid?
The IUPAC name of (7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methylcarbamic acid (CID 137373510) is (7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methylcarbamic acid.
What is the SMILES notation for (7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methylcarbamic acid?
The canonical SMILES for (7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methylcarbamic acid is O=C(O)NCC1(O)c2cc(Cl)ccc2NCCC1(F)F.
What is the InChIKey of (7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methylcarbamic acid?
The InChIKey is GMFNBLCLGWWWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N2O3/c13-7-1-2-9-8(5-7)11(20,6-17-10(18)19)12(14,15)3-4-16-9/h1-2,5,16-17,20H,3-4,6H2,(H,18,19).
What are the key properties of (7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methylcarbamic acid?
(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methylcarbamic acid has a molecular weight of 306.70 g/mol, XLogP of 2.25, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methylcarbamic acid is sourced from PubChem (CID 137373510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).