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

C24H25FN6O3 — CID 139368111

IUPACN-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3F)n2)CCc2cn(CC3CC3)c(=O)cc21
InChIInChI=1S/C24H25FN6O3/c1-29-20-10-21(32)30(11-15-6-7-15)12-17(20)8-9-19(24(29)34)27-23(33)22-26-14-31(28-22)13-16-4-2-3-5-18(16)25/h2-5,10,12,14-15,19H,6-9,11,13H2,1H3,(H,27,33)/t19-/m0/s1
InChIKeyIMNPADIFNMPXLJ-IBGZPJMESA-N
MW464.50 g/mol
LogP1.74
Rot. Bonds6

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

N-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 139368111) has the molecular formula C24H25FN6O3 and a molecular weight of 464.50 g/mol. Its IUPAC name is N-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID139368111
Molecular FormulaC24H25FN6O3
Molecular Weight464.50 g/mol
Exact Mass464.20
IUPAC NameN-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3F)n2)CCc2cn(CC3CC3)c(=O)cc21
InChIInChI=1S/C24H25FN6O3/c1-29-20-10-21(32)30(11-15-6-7-15)12-17(20)8-9-19(24(29)34)27-23(33)22-26-14-31(28-22)13-16-4-2-3-5-18(16)25/h2-5,10,12,14-15,19H,6-9,11,13H2,1H3,(H,27,33)/t19-/m0/s1
InChIKeyIMNPADIFNMPXLJ-IBGZPJMESA-N
XLogP1.74
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide (CID 139368111) is N-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3F)n2)CCc2cn(CC3CC3)c(=O)cc21.
What is the InChIKey of N-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is IMNPADIFNMPXLJ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25FN6O3/c1-29-20-10-21(32)30(11-15-6-7-15)12-17(20)8-9-19(24(29)34)27-23(33)22-26-14-31(28-22)13-16-4-2-3-5-18(16)25/h2-5,10,12,14-15,19H,6-9,11,13H2,1H3,(H,27,33)/t19-/m0/s1.
What are the key properties of N-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
N-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 464.50 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-(cyclopropylmethyl)-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 139368111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).