5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C28H31FN6O4 — CID 146225742

IUPAC5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccc(F)cc3)n2)COc2ccc(N3CCC4(CCCO4)CC3)cc21
InChIInChI=1S/C28H31FN6O4/c1-34-22-16-20(35-12-10-28(11-13-35)9-2-14-39-28)7-8-23(22)38-17-21(27(34)37)30-26(36)25-31-24(32-33-25)15-18-3-5-19(29)6-4-18/h3-8,16,21H,2,9-15,17H2,1H3,(H,30,36)(H,31,32,33)/t21-/m0/s1
InChIKeyGTJFKRTUQMEQLJ-NRFANRHFSA-N
MW534.59 g/mol
LogP2.84
Rot. Bonds5

About 5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 146225742) has the molecular formula C28H31FN6O4 and a molecular weight of 534.59 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID146225742
Molecular FormulaC28H31FN6O4
Molecular Weight534.59 g/mol
Exact Mass534.24
IUPAC Name5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccc(F)cc3)n2)COc2ccc(N3CCC4(CCCO4)CC3)cc21
InChIInChI=1S/C28H31FN6O4/c1-34-22-16-20(35-12-10-28(11-13-35)9-2-14-39-28)7-8-23(22)38-17-21(27(34)37)30-26(36)25-31-24(32-33-25)15-18-3-5-19(29)6-4-18/h3-8,16,21H,2,9-15,17H2,1H3,(H,30,36)(H,31,32,33)/t21-/m0/s1
InChIKeyGTJFKRTUQMEQLJ-NRFANRHFSA-N
XLogP2.84
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 146225742) is 5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccc(F)cc3)n2)COc2ccc(N3CCC4(CCCO4)CC3)cc21.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is GTJFKRTUQMEQLJ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31FN6O4/c1-34-22-16-20(35-12-10-28(11-13-35)9-2-14-39-28)7-8-23(22)38-17-21(27(34)37)30-26(36)25-31-24(32-33-25)15-18-3-5-19(29)6-4-18/h3-8,16,21H,2,9-15,17H2,1H3,(H,30,36)(H,31,32,33)/t21-/m0/s1.
What are the key properties of 5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 534.59 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146225742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).