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

C26H27FN6O3 — CID 139368132

IUPAC(5S)-N-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-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)CCc2cn(CC3CC3)c(=O)cc21
InChIInChI=1S/C26H27FN6O3/c1-31-21-12-23(34)32(13-15-6-7-15)14-16(21)8-9-19(26(31)36)28-25(35)24-29-22-11-10-20(33(22)30-24)17-4-2-3-5-18(17)27/h2-5,12,14-15,19-20H,6-11,13H2,1H3,(H,28,35)/t19-,20-/m0/s1
InChIKeyAOWCLNJKDKFJOV-PMACEKPBSA-N
MW490.54 g/mol
LogP2.23
Rot. Bonds5

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

(5S)-N-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (PubChem CID 139368132) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is (5S)-N-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-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)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
PubChem CID139368132
Molecular FormulaC26H27FN6O3
Molecular Weight490.54 g/mol
Exact Mass490.21
IUPAC Name(5S)-N-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-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)CCc2cn(CC3CC3)c(=O)cc21
InChIInChI=1S/C26H27FN6O3/c1-31-21-12-23(34)32(13-15-6-7-15)14-16(21)8-9-19(26(31)36)28-25(35)24-29-22-11-10-20(33(22)30-24)17-4-2-3-5-18(17)27/h2-5,12,14-15,19-20H,6-11,13H2,1H3,(H,28,35)/t19-,20-/m0/s1
InChIKeyAOWCLNJKDKFJOV-PMACEKPBSA-N
XLogP2.23
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-N-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-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)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-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)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (CID 139368132) is (5S)-N-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-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)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-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)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-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)CCc2cn(CC3CC3)c(=O)cc21.
What is the InChIKey of (5S)-N-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The InChIKey is AOWCLNJKDKFJOV-PMACEKPBSA-N. The full InChI is InChI=1S/C26H27FN6O3/c1-31-21-12-23(34)32(13-15-6-7-15)14-16(21)8-9-19(26(31)36)28-25(35)24-29-22-11-10-20(33(22)30-24)17-4-2-3-5-18(17)27/h2-5,12,14-15,19-20H,6-11,13H2,1H3,(H,28,35)/t19-,20-/m0/s1.
What are the key properties of (5S)-N-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
(5S)-N-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-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 490.54 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-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 139368132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).