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

C24H27FN6O4 — CID 68521392

IUPACN-[[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
SMILESCCc1ncnn1-c1c(F)cccc1CNC(=O)c1nc2n(c(=O)c1O)CCOCC21CCCC1
InChIInChI=1S/C24H27FN6O4/c1-2-17-27-14-28-31(17)19-15(6-5-7-16(19)25)12-26-21(33)18-20(32)22(34)30-10-11-35-13-24(23(30)29-18)8-3-4-9-24/h5-7,14,32H,2-4,8-13H2,1H3,(H,26,33)
InChIKeySDKBHBNTCWHQBT-UHFFFAOYSA-N
MW482.52 g/mol
LogP2.00
Rot. Bonds5

About 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

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 (PubChem CID 68521392) has the molecular formula C24H27FN6O4 and a molecular weight of 482.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID68521392
Molecular FormulaC24H27FN6O4
Molecular Weight482.52 g/mol
Exact Mass482.21
IUPAC NameN-[[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
SMILESCCc1ncnn1-c1c(F)cccc1CNC(=O)c1nc2n(c(=O)c1O)CCOCC21CCCC1
InChIInChI=1S/C24H27FN6O4/c1-2-17-27-14-28-31(17)19-15(6-5-7-16(19)25)12-26-21(33)18-20(32)22(34)30-10-11-35-13-24(23(30)29-18)8-3-4-9-24/h5-7,14,32H,2-4,8-13H2,1H3,(H,26,33)
InChIKeySDKBHBNTCWHQBT-UHFFFAOYSA-N
XLogP2.00
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[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
N-[[2-(1,1-dihydroxythiazinan-2-yl)-3-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 69280205
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-[[3-fluoro-2-(methylamino)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 71028459
N-[[4-fluoro-2-[5-(fluoromethyl)-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 58877890
N-[(4-fluoro-3-methylphenyl)methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclopentane]-2-carboxamide
CID 54704309
N-[(2,3-dichlorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717543
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-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-[[2-(6-fluoro-5-methyl-3-pyridinyl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717512
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ncnn1-c1c(F)cccc1CNC(=O)c1nc2n(c(=O)c1O)CCOCC21CCCC1.
What is the InChIKey of 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?
The InChIKey is SDKBHBNTCWHQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O4/c1-2-17-27-14-28-31(17)19-15(6-5-7-16(19)25)12-26-21(33)18-20(32)22(34)30-10-11-35-13-24(23(30)29-18)8-3-4-9-24/h5-7,14,32H,2-4,8-13H2,1H3,(H,26,33).
What are the key properties of 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?
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 has a molecular weight of 482.52 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68521392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).