(5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

C24H25N5O3 — CID 155525351

IUPAC(5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCOc1ccc2c(c1)CC[C@H](NC(=O)c1nc3n(n1)[C@H](c1ccccc1)CC3)C(=O)N2C
InChIInChI=1S/C24H25N5O3/c1-28-19-11-9-17(32-2)14-16(19)8-10-18(24(28)31)25-23(30)22-26-21-13-12-20(29(21)27-22)15-6-4-3-5-7-15/h3-7,9,11,14,18,20H,8,10,12-13H2,1-2H3,(H,25,30)/t18-,20-/m0/s1
InChIKeyBYIAQRCCSCOROB-ICSRJNTNSA-N
MW431.50 g/mol
LogP2.53
Rot. Bonds4

About (5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

(5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (PubChem CID 155525351) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is (5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
PubChem CID155525351
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name(5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCOc1ccc2c(c1)CC[C@H](NC(=O)c1nc3n(n1)[C@H](c1ccccc1)CC3)C(=O)N2C
InChIInChI=1S/C24H25N5O3/c1-28-19-11-9-17(32-2)14-16(19)8-10-18(24(28)31)25-23(30)22-26-21-13-12-20(29(21)27-22)15-6-4-3-5-7-15/h3-7,9,11,14,18,20H,8,10,12-13H2,1-2H3,(H,25,30)/t18-,20-/m0/s1
InChIKeyBYIAQRCCSCOROB-ICSRJNTNSA-N
XLogP2.53
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The IUPAC name of (5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (CID 155525351) is (5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.
What is the SMILES notation for (5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The canonical SMILES for (5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is COc1ccc2c(c1)CC[C@H](NC(=O)c1nc3n(n1)[C@H](c1ccccc1)CC3)C(=O)N2C.
What is the InChIKey of (5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The InChIKey is BYIAQRCCSCOROB-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-28-19-11-9-17(32-2)14-16(19)8-10-18(24(28)31)25-23(30)22-26-21-13-12-20(29(21)27-22)15-6-4-3-5-7-15/h3-7,9,11,14,18,20H,8,10,12-13H2,1-2H3,(H,25,30)/t18-,20-/m0/s1.
What are the key properties of (5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
(5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is sourced from PubChem (CID 155525351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).