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

C23H23FN6O3 — CID 134607507

IUPAC(5S)-5-(2-fluorophenyl)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCOc1cc2c(cn1)N(C)C(=O)[C@@H](NC(=O)c1nc3n(n1)[C@H](c1ccccc1F)CC3)CC2
InChIInChI=1S/C23H23FN6O3/c1-29-18-12-25-20(33-2)11-13(18)7-8-16(23(29)32)26-22(31)21-27-19-10-9-17(30(19)28-21)14-5-3-4-6-15(14)24/h3-6,11-12,16-17H,7-10H2,1-2H3,(H,26,31)/t16-,17-/m0/s1
InChIKeyYLNRKBGUBPRJPF-IRXDYDNUSA-N
MW450.47 g/mol
LogP2.06
Rot. Bonds4

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

(5S)-5-(2-fluorophenyl)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (PubChem CID 134607507) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is (5S)-5-(2-fluorophenyl)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.

Molecular Properties

Compound Name(5S)-5-(2-fluorophenyl)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
PubChem CID134607507
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Name(5S)-5-(2-fluorophenyl)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCOc1cc2c(cn1)N(C)C(=O)[C@@H](NC(=O)c1nc3n(n1)[C@H](c1ccccc1F)CC3)CC2
InChIInChI=1S/C23H23FN6O3/c1-29-18-12-25-20(33-2)11-13(18)7-8-16(23(29)32)26-22(31)21-27-19-10-9-17(30(19)28-21)14-5-3-4-6-15(14)24/h3-6,11-12,16-17H,7-10H2,1-2H3,(H,26,31)/t16-,17-/m0/s1
InChIKeyYLNRKBGUBPRJPF-IRXDYDNUSA-N
XLogP2.06
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-fluorophenyl)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The IUPAC name of (5S)-5-(2-fluorophenyl)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (CID 134607507) is (5S)-5-(2-fluorophenyl)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.
What is the SMILES notation for (5S)-5-(2-fluorophenyl)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The canonical SMILES for (5S)-5-(2-fluorophenyl)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is COc1cc2c(cn1)N(C)C(=O)[C@@H](NC(=O)c1nc3n(n1)[C@H](c1ccccc1F)CC3)CC2.
What is the InChIKey of (5S)-5-(2-fluorophenyl)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The InChIKey is YLNRKBGUBPRJPF-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-29-18-12-25-20(33-2)11-13(18)7-8-16(23(29)32)26-22(31)21-27-19-10-9-17(30(19)28-21)14-5-3-4-6-15(14)24/h3-6,11-12,16-17H,7-10H2,1-2H3,(H,26,31)/t16-,17-/m0/s1.
What are the key properties of (5S)-5-(2-fluorophenyl)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
(5S)-5-(2-fluorophenyl)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide has a molecular weight of 450.47 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-fluorophenyl)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is sourced from PubChem (CID 134607507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).