2-fluoro-4-[[[7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]benzoic acid

C24H29FN2O4 — CID 163607651

IUPAC2-fluoro-4-[[[7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]benzoic acid
SMILESCc1ccc2c(c1NCc1ccc(C(=O)O)c(F)c1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C24H29FN2O4/c1-15-5-7-17-9-11-27(23(30)31-24(2,3)4)12-10-18(17)21(15)26-14-16-6-8-19(22(28)29)20(25)13-16/h5-8,13,26H,9-12,14H2,1-4H3,(H,28,29)
InChIKeyHDDNSSUDFBMEOX-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.78
Rot. Bonds4

About 2-fluoro-4-[[[7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]benzoic acid

2-fluoro-4-[[[7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]benzoic acid (PubChem CID 163607651) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-fluoro-4-[[[7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[[7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]benzoic acid
PubChem CID163607651
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name2-fluoro-4-[[[7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]benzoic acid
SMILESCc1ccc2c(c1NCc1ccc(C(=O)O)c(F)c1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C24H29FN2O4/c1-15-5-7-17-9-11-27(23(30)31-24(2,3)4)12-10-18(17)21(15)26-14-16-6-8-19(22(28)29)20(25)13-16/h5-8,13,26H,9-12,14H2,1-4H3,(H,28,29)
InChIKeyHDDNSSUDFBMEOX-UHFFFAOYSA-N
XLogP4.78
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-4-[[[7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-chloro-6-[(3-fluoro-4-pentanoylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58073999
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18943683
tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67161584
N-[2-(2,4-difluorobenzoyl)-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585702
tert-butyl 7-cyano-6-[(4-fluorophenyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66707065
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171905716
[7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium
CID 143422605
tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 59822276
tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid
CID 166000332

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[[7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[[[7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]benzoic acid (CID 163607651) is 2-fluoro-4-[[[7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[[7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[[7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]benzoic acid is Cc1ccc2c(c1NCc1ccc(C(=O)O)c(F)c1)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 2-fluoro-4-[[[7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]benzoic acid?
The InChIKey is HDDNSSUDFBMEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-15-5-7-17-9-11-27(23(30)31-24(2,3)4)12-10-18(17)21(15)26-14-16-6-8-19(22(28)29)20(25)13-16/h5-8,13,26H,9-12,14H2,1-4H3,(H,28,29).
What are the key properties of 2-fluoro-4-[[[7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]benzoic acid?
2-fluoro-4-[[[7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]benzoic acid has a molecular weight of 428.50 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[[7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 163607651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).