N-[[2-(4,5-dimethyltriazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide

C23H25FN6O4 — CID 54695592

IUPACN-[[2-(4,5-dimethyltriazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide
SMILESCc1nnn(-c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCCOC32CCC2)c1C
InChIInChI=1S/C23H25FN6O4/c1-13-14(2)30(28-27-13)17-11-16(24)6-5-15(17)12-25-20(32)18-19(31)21(33)29-9-4-10-34-23(7-3-8-23)22(29)26-18/h5-6,11,31H,3-4,7-10,12H2,1-2H3,(H,25,32)
InChIKeyCOKLGOIBOTYUDA-UHFFFAOYSA-N
MW468.49 g/mol
LogP2.02
Rot. Bonds4

About N-[[2-(4,5-dimethyltriazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide

N-[[2-(4,5-dimethyltriazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide (PubChem CID 54695592) has the molecular formula C23H25FN6O4 and a molecular weight of 468.49 g/mol. Its IUPAC name is N-[[2-(4,5-dimethyltriazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(4,5-dimethyltriazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide
PubChem CID54695592
Molecular FormulaC23H25FN6O4
Molecular Weight468.49 g/mol
Exact Mass468.19
IUPAC NameN-[[2-(4,5-dimethyltriazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide
SMILESCc1nnn(-c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCCOC32CCC2)c1C
InChIInChI=1S/C23H25FN6O4/c1-13-14(2)30(28-27-13)17-11-16(24)6-5-15(17)12-25-20(32)18-19(31)21(33)29-9-4-10-34-23(7-3-8-23)22(29)26-18/h5-6,11,31H,3-4,7-10,12H2,1-2H3,(H,25,32)
InChIKeyCOKLGOIBOTYUDA-UHFFFAOYSA-N
XLogP2.02
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[2-(4,5-dimethyltriazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4,5-dimethyltriazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide?
The IUPAC name of N-[[2-(4,5-dimethyltriazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide (CID 54695592) is N-[[2-(4,5-dimethyltriazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide.
What is the SMILES notation for N-[[2-(4,5-dimethyltriazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide?
The canonical SMILES for N-[[2-(4,5-dimethyltriazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide is Cc1nnn(-c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCCOC32CCC2)c1C.
What is the InChIKey of N-[[2-(4,5-dimethyltriazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide?
The InChIKey is COKLGOIBOTYUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O4/c1-13-14(2)30(28-27-13)17-11-16(24)6-5-15(17)12-25-20(32)18-19(31)21(33)29-9-4-10-34-23(7-3-8-23)22(29)26-18/h5-6,11,31H,3-4,7-10,12H2,1-2H3,(H,25,32).
What are the key properties of N-[[2-(4,5-dimethyltriazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide?
N-[[2-(4,5-dimethyltriazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide has a molecular weight of 468.49 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4,5-dimethyltriazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide is sourced from PubChem (CID 54695592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).