2-(7-fluoro-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid

C12H12FNO3 — CID 115041933

IUPAC2-(7-fluoro-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid
SMILESO=C(O)CN1CCCc2cc(F)ccc2C1=O
InChIInChI=1S/C12H12FNO3/c13-9-3-4-10-8(6-9)2-1-5-14(12(10)17)7-11(15)16/h3-4,6H,1-2,5,7H2,(H,15,16)
InChIKeyJNTPYTYLSHBIMA-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.30
Rot. Bonds2

About 2-(7-fluoro-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid

2-(7-fluoro-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid (PubChem CID 115041933) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 2-(7-fluoro-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(7-fluoro-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid
PubChem CID115041933
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name2-(7-fluoro-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid
SMILESO=C(O)CN1CCCc2cc(F)ccc2C1=O
InChIInChI=1S/C12H12FNO3/c13-9-3-4-10-8(6-9)2-1-5-14(12(10)17)7-11(15)16/h3-4,6H,1-2,5,7H2,(H,15,16)
InChIKeyJNTPYTYLSHBIMA-UHFFFAOYSA-N
XLogP1.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-5-yl)acetic acid
CID 50990565
2-(2-aminoethyl)-6-fluoro-3,4-dihydroisoquinolin-1-one
CID 82279729
2-(6-hydroxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid
CID 115040649
2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid
CID 104525086
2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
CID 82127963
tert-butyl N-[(2S)-1-fluoro-3-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate
CID 170603919
(Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid
CID 113422755
2-(1-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-5-yl)acetic acid
CID 86820448
2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 105409234
2-(7-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
CID 82055331
2-(7-methyl-3,4-dihydro-2H-quinolin-1-yl)acetic acid
CID 83753824
2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 10783789

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid?
The IUPAC name of 2-(7-fluoro-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid (CID 115041933) is 2-(7-fluoro-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid.
What is the SMILES notation for 2-(7-fluoro-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid?
The canonical SMILES for 2-(7-fluoro-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid is O=C(O)CN1CCCc2cc(F)ccc2C1=O.
What is the InChIKey of 2-(7-fluoro-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid?
The InChIKey is JNTPYTYLSHBIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c13-9-3-4-10-8(6-9)2-1-5-14(12(10)17)7-11(15)16/h3-4,6H,1-2,5,7H2,(H,15,16).
What are the key properties of 2-(7-fluoro-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid?
2-(7-fluoro-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid has a molecular weight of 237.23 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid is sourced from PubChem (CID 115041933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).