3-fluoro-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid

C19H18FNO4 — CID 120550731

IUPAC3-fluoro-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid
SMILESCOc1ccc2c(c1)CCCCN2C(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C19H18FNO4/c1-25-14-6-8-17-12(10-14)4-2-3-9-21(17)18(22)15-7-5-13(19(23)24)11-16(15)20/h5-8,10-11H,2-4,9H2,1H3,(H,23,24)
InChIKeyZSOQGYUXOCOMFX-UHFFFAOYSA-N
MW343.35 g/mol
LogP3.52
Rot. Bonds3

About 3-fluoro-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid

3-fluoro-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid (PubChem CID 120550731) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is 3-fluoro-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid
PubChem CID120550731
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name3-fluoro-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid
SMILESCOc1ccc2c(c1)CCCCN2C(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C19H18FNO4/c1-25-14-6-8-17-12(10-14)4-2-3-9-21(17)18(22)15-7-5-13(19(23)24)11-16(15)20/h5-8,10-11H,2-4,9H2,1H3,(H,23,24)
InChIKeyZSOQGYUXOCOMFX-UHFFFAOYSA-N
XLogP3.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 18122068
(6-fluoro-3-pyridinyl)-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 63979492
1-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide
CID 78884609
(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-(3-methylphenyl)methanone
CID 17480877
7-methoxy-N-phenyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 23032395
(4-chlorophenyl)-(5-methoxy-2,3-dihydroindol-1-yl)methanone
CID 110714075
(5-methoxy-2,3-dihydroindol-1-yl)-phenylmethanone
CID 86659859
[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 39297315
(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-piperidin-4-ylmethanone
CID 61261030
2-methoxy-5-(6-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)-N-methylbenzenesulfonamide
CID 34363466
(2,6-dimethylquinolin-3-yl)-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 47015619
azocan-1-yl-(2-fluoro-4-methoxyphenyl)methanone
CID 113218844

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid (CID 120550731) is 3-fluoro-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid is COc1ccc2c(c1)CCCCN2C(=O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid?
The InChIKey is ZSOQGYUXOCOMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO4/c1-25-14-6-8-17-12(10-14)4-2-3-9-21(17)18(22)15-7-5-13(19(23)24)11-16(15)20/h5-8,10-11H,2-4,9H2,1H3,(H,23,24).
What are the key properties of 3-fluoro-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid?
3-fluoro-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid has a molecular weight of 343.35 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid is sourced from PubChem (CID 120550731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).