4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid

C24H24N2O5 — CID 163915771

IUPAC4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid
SMILESCC(=O)C1=Cc2ccc(-c3ccc(C(=O)O)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H24N2O5/c1-14(27)19-11-18-10-9-17(15-5-7-16(8-6-15)22(28)29)12-20(18)25-21(13-19)26-23(30)31-24(2,3)4/h5-12H,13H2,1-4H3,(H,28,29)(H,25,26,30)
InChIKeyRGODARZBENZKPG-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.98
Rot. Bonds3

About 4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid

4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid (PubChem CID 163915771) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid
PubChem CID163915771
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid
SMILESCC(=O)C1=Cc2ccc(-c3ccc(C(=O)O)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H24N2O5/c1-14(27)19-11-18-10-9-17(15-5-7-16(8-6-15)22(28)29)12-20(18)25-21(13-19)26-23(30)31-24(2,3)4/h5-12H,13H2,1-4H3,(H,28,29)(H,25,26,30)
InChIKeyRGODARZBENZKPG-UHFFFAOYSA-N
XLogP4.98
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(8-acetyl-2-amino-3H-1-benzazepin-4-yl)ethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;tert-butyl N-(4,8-diacetyl-3H-1-benzazepin-2-yl)carbamate
CID 158667773
tert-butyl N-[4-(dipropylcarbamoyl)-8-(1-imino-1-oxo-3,4-dihydro-2H-thiochromen-7-yl)-3H-1-benzazepin-2-yl]carbamate
CID 142606454
2-amino-8-oxaldehydoyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-oxaldehydoyl-3H-1-benzazepin-2-yl]carbamate
CID 158284521
2-amino-8-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid
CID 163402718
tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate
CID 138492297
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53218486
1-(4-acetyl-2-amino-3H-1-benzazepin-8-yl)-2-hydroxyethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylic acid;tert-butyl N-[4-acetyl-8-(2-hydroxyacetyl)-3H-1-benzazepin-2-yl]carbamate;tert-butyl 2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylate;tert-butyl (E)-3-[4-(2-hydroxyacetyl)-2-nitrophenyl]-2-(isocyanomethyl)prop-2-enoate;4-(2-hydroxyacetyl)-2-nitrobenzaldehyde
CID 157239078
potassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane
CID 160817947
tert-butyl N-(4-acetyl-8-benzylsulfanyl-3H-1-benzazepin-2-yl)carbamate;tert-butyl N-(4-acetyl-8-bromo-3H-1-benzazepin-2-yl)carbamate;bis(tert-butyl N-[4-acetyl-8-(methylaminomethyl)-3H-1-benzazepin-2-yl]carbamate);thiophosphorosomethane;2,2,2-trifluoroacetaldehyde
CID 158855097
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
[3-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylate
CID 138643815
4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid
CID 18617692

Frequently Asked Questions

What is the IUPAC name of 4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid?
The IUPAC name of 4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid (CID 163915771) is 4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid.
What is the SMILES notation for 4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid?
The canonical SMILES for 4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid is CC(=O)C1=Cc2ccc(-c3ccc(C(=O)O)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid?
The InChIKey is RGODARZBENZKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-14(27)19-11-18-10-9-17(15-5-7-16(8-6-15)22(28)29)12-20(18)25-21(13-19)26-23(30)31-24(2,3)4/h5-12H,13H2,1-4H3,(H,28,29)(H,25,26,30).
What are the key properties of 4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid?
4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid has a molecular weight of 420.47 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid is sourced from PubChem (CID 163915771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).