(5S)-N-[(3S)-1,8-dimethyl-2,7-dioxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

C23H23FN6O3 — CID 139368216

IUPAC(5S)-N-[(3S)-1,8-dimethyl-2,7-dioxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nc3n(n2)[C@H](c2ccccc2F)CC3)CCc2cc(=O)n(C)cc21
InChIInChI=1S/C23H23FN6O3/c1-28-12-18-13(11-20(28)31)7-8-16(23(33)29(18)2)25-22(32)21-26-19-10-9-17(30(19)27-21)14-5-3-4-6-15(14)24/h3-6,11-12,16-17H,7-10H2,1-2H3,(H,25,32)/t16-,17-/m0/s1
InChIKeyKYZWCSOONCEVCO-IRXDYDNUSA-N
MW450.47 g/mol
LogP1.36
Rot. Bonds3

About (5S)-N-[(3S)-1,8-dimethyl-2,7-dioxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

(5S)-N-[(3S)-1,8-dimethyl-2,7-dioxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (PubChem CID 139368216) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is (5S)-N-[(3S)-1,8-dimethyl-2,7-dioxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(3S)-1,8-dimethyl-2,7-dioxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
PubChem CID139368216
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Name(5S)-N-[(3S)-1,8-dimethyl-2,7-dioxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nc3n(n2)[C@H](c2ccccc2F)CC3)CCc2cc(=O)n(C)cc21
InChIInChI=1S/C23H23FN6O3/c1-28-12-18-13(11-20(28)31)7-8-16(23(33)29(18)2)25-22(32)21-26-19-10-9-17(30(19)27-21)14-5-3-4-6-15(14)24/h3-6,11-12,16-17H,7-10H2,1-2H3,(H,25,32)/t16-,17-/m0/s1
InChIKeyKYZWCSOONCEVCO-IRXDYDNUSA-N
XLogP1.36
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-N-[(3S)-1,8-dimethyl-2,7-dioxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-5-(2-fluorophenyl)-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)-1,8-dimethyl-2,7-dioxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The IUPAC name of (5S)-N-[(3S)-1,8-dimethyl-2,7-dioxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (CID 139368216) is (5S)-N-[(3S)-1,8-dimethyl-2,7-dioxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.
What is the SMILES notation for (5S)-N-[(3S)-1,8-dimethyl-2,7-dioxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The canonical SMILES for (5S)-N-[(3S)-1,8-dimethyl-2,7-dioxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nc3n(n2)[C@H](c2ccccc2F)CC3)CCc2cc(=O)n(C)cc21.
What is the InChIKey of (5S)-N-[(3S)-1,8-dimethyl-2,7-dioxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The InChIKey is KYZWCSOONCEVCO-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-28-12-18-13(11-20(28)31)7-8-16(23(33)29(18)2)25-22(32)21-26-19-10-9-17(30(19)27-21)14-5-3-4-6-15(14)24/h3-6,11-12,16-17H,7-10H2,1-2H3,(H,25,32)/t16-,17-/m0/s1.
What are the key properties of (5S)-N-[(3S)-1,8-dimethyl-2,7-dioxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
(5S)-N-[(3S)-1,8-dimethyl-2,7-dioxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-5-(2-fluorophenyl)-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 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(3S)-1,8-dimethyl-2,7-dioxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is sourced from PubChem (CID 139368216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).