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

C30H30F2N6O5 — CID 58877890

IUPACN-[[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
SMILESO=C(NCc1ccc(F)cc1-n1ncnc1CF)c1nc2n(c(=O)c1OCc1ccccc1)CCOCC21CCOCC1
InChIInChI=1S/C30H30F2N6O5/c31-15-24-34-19-35-38(24)23-14-22(32)7-6-21(23)16-33-27(39)25-26(43-17-20-4-2-1-3-5-20)28(40)37-10-13-42-18-30(29(37)36-25)8-11-41-12-9-30/h1-7,14,19H,8-13,15-18H2,(H,33,39)
InChIKeyIHZUEMVYKUUVPV-UHFFFAOYSA-N
MW592.60 g/mol
LogP3.02
Rot. Bonds8

About 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

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 (PubChem CID 58877890) has the molecular formula C30H30F2N6O5 and a molecular weight of 592.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID58877890
Molecular FormulaC30H30F2N6O5
Molecular Weight592.60 g/mol
Exact Mass592.22
IUPAC NameN-[[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
SMILESO=C(NCc1ccc(F)cc1-n1ncnc1CF)c1nc2n(c(=O)c1OCc1ccccc1)CCOCC21CCOCC1
InChIInChI=1S/C30H30F2N6O5/c31-15-24-34-19-35-38(24)23-14-22(32)7-6-21(23)16-33-27(39)25-26(43-17-20-4-2-1-3-5-20)28(40)37-10-13-42-18-30(29(37)36-25)8-11-41-12-9-30/h1-7,14,19H,8-13,15-18H2,(H,33,39)
InChIKeyIHZUEMVYKUUVPV-UHFFFAOYSA-N
XLogP3.02
TPSA122.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.60
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCc1ccc(F)cc1-n1ncnc1CF)c1nc2n(c(=O)c1OCc1ccccc1)CCOCC21CCOCC1.
What is the InChIKey of 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?
The InChIKey is IHZUEMVYKUUVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O5/c31-15-24-34-19-35-38(24)23-14-22(32)7-6-21(23)16-33-27(39)25-26(43-17-20-4-2-1-3-5-20)28(40)37-10-13-42-18-30(29(37)36-25)8-11-41-12-9-30/h1-7,14,19H,8-13,15-18H2,(H,33,39).
What are the key properties of 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?
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 has a molecular weight of 592.60 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58877890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).