N-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(4-methylphenyl)methyl]pyrazole-1-carboxamide

About N-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(4-methylphenyl)methyl]pyrazole-1-carboxamide

N-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(4-methylphenyl)methyl]pyrazole-1-carboxamide (PubChem CID 170273291) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(4-methylphenyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

Compound Name	N-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(4-methylphenyl)methyl]pyrazole-1-carboxamide
PubChem CID	170273291
Molecular Formula	C28H30N4O3
Molecular Weight	470.57 g/mol
Exact Mass	470.23
IUPAC Name	N-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(4-methylphenyl)methyl]pyrazole-1-carboxamide
SMILES	Cc1ccc(Cc2cnn(C(=O)N[C@H]3CCc4ccc(C#CC(C)(C)O)cc4N(C)C3=O)c2)cc1
InChI	InChI=1S/C28H30N4O3/c1-19-5-7-20(8-6-19)15-22-17-29-32(18-22)27(34)30-24-12-11-23-10-9-21(13-14-28(2,3)35)16-25(23)31(4)26(24)33/h5-10,16-18,24,35H,11-12,15H2,1-4H3,(H,30,34)/t24-/m0/s1
InChIKey	KVBCUDWEQDAQOH-DEOSSOPVSA-N
XLogP	3.44
TPSA	87.46 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(4-methylphenyl)methyl]pyrazole-1-carboxamide?

The IUPAC name of N-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(4-methylphenyl)methyl]pyrazole-1-carboxamide (CID 170273291) is N-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(4-methylphenyl)methyl]pyrazole-1-carboxamide.

What is the SMILES notation for N-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(4-methylphenyl)methyl]pyrazole-1-carboxamide?

The canonical SMILES for N-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(4-methylphenyl)methyl]pyrazole-1-carboxamide is Cc1ccc(Cc2cnn(C(=O)N[C@H]3CCc4ccc(C#CC(C)(C)O)cc4N(C)C3=O)c2)cc1.

What is the InChIKey of N-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(4-methylphenyl)methyl]pyrazole-1-carboxamide?

The InChIKey is KVBCUDWEQDAQOH-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-19-5-7-20(8-6-19)15-22-17-29-32(18-22)27(34)30-24-12-11-23-10-9-21(13-14-28(2,3)35)16-25(23)31(4)26(24)33/h5-10,16-18,24,35H,11-12,15H2,1-4H3,(H,30,34)/t24-/m0/s1.

What are the key properties of N-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(4-methylphenyl)methyl]pyrazole-1-carboxamide?

N-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(4-methylphenyl)methyl]pyrazole-1-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(4-methylphenyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 170273291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).