N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclopentane]-2-carboxamide

C24H27FN6O4 — CID 54705116

IUPACN-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclopentane]-2-carboxamide
SMILESCc1nc(C)n(-c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCOCC32CCCC2)n1
InChIInChI=1S/C24H27FN6O4/c1-14-27-15(2)31(29-14)18-11-17(25)6-5-16(18)12-26-21(33)19-20(32)22(34)30-9-10-35-13-24(23(30)28-19)7-3-4-8-24/h5-6,11,32H,3-4,7-10,12-13H2,1-2H3,(H,26,33)
InChIKeyUHGOLVFLKORQSH-UHFFFAOYSA-N
MW482.52 g/mol
LogP2.06
Rot. Bonds4

About N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclopentane]-2-carboxamide

N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclopentane]-2-carboxamide (PubChem CID 54705116) has the molecular formula C24H27FN6O4 and a molecular weight of 482.52 g/mol. Its IUPAC name is N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclopentane]-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclopentane]-2-carboxamide
PubChem CID54705116
Molecular FormulaC24H27FN6O4
Molecular Weight482.52 g/mol
Exact Mass482.21
IUPAC NameN-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclopentane]-2-carboxamide
SMILESCc1nc(C)n(-c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCOCC32CCCC2)n1
InChIInChI=1S/C24H27FN6O4/c1-14-27-15(2)31(29-14)18-11-17(25)6-5-16(18)12-26-21(33)19-20(32)22(34)30-9-10-35-13-24(23(30)28-19)7-3-4-8-24/h5-6,11,32H,3-4,7-10,12-13H2,1-2H3,(H,26,33)
InChIKeyUHGOLVFLKORQSH-UHFFFAOYSA-N
XLogP2.06
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclopentane]-2-carboxamide with MolForge

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Related Compounds

N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-oxane]-2-carboxamide
CID 54705125
N-[[4-fluoro-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-oxane]-2-carboxamide
CID 54705118
N-[(2-dimethoxyphosphoryl-4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide
CID 58877879
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide
CID 54706509
2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-carboxylic acid
CID 90950228
N-[[2-(5-ethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclopentane]-2-carboxamide
CID 68521392
N-[[4-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-4-oxo-3-phenylmethoxyspiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-oxane]-2-carboxamide
CID 58877873
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxetane]-2-carboxamide
CID 54680885
N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 54706922
N-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 58877940
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-8-methyl-4-oxospiro[6,7-dihydropyrazino[1,2-a]pyrimidine-9,1'-cyclohexane]-2-carboxamide
CID 58641483
N-[[2-[(2S)-2-ethyl-2-methyl-5-oxopyrrolidin-1-yl]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 163673842

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclopentane]-2-carboxamide?
The IUPAC name of N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclopentane]-2-carboxamide (CID 54705116) is N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclopentane]-2-carboxamide.
What is the SMILES notation for N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclopentane]-2-carboxamide?
The canonical SMILES for N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclopentane]-2-carboxamide is Cc1nc(C)n(-c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCOCC32CCCC2)n1.
What is the InChIKey of N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclopentane]-2-carboxamide?
The InChIKey is UHGOLVFLKORQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O4/c1-14-27-15(2)31(29-14)18-11-17(25)6-5-16(18)12-26-21(33)19-20(32)22(34)30-9-10-35-13-24(23(30)28-19)7-3-4-8-24/h5-6,11,32H,3-4,7-10,12-13H2,1-2H3,(H,26,33).
What are the key properties of N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclopentane]-2-carboxamide?
N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclopentane]-2-carboxamide has a molecular weight of 482.52 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclopentane]-2-carboxamide is sourced from PubChem (CID 54705116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).