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

C30H31FN6O5 — CID 58877873

IUPACN-[[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
SMILESCc1ncn(-c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2OCc2ccccc2)CCOCC32CCOCC2)n1
InChIInChI=1S/C30H31FN6O5/c1-20-33-19-37(35-20)24-15-23(31)8-7-22(24)16-32-27(38)25-26(42-17-21-5-3-2-4-6-21)28(39)36-11-14-41-18-30(29(36)34-25)9-12-40-13-10-30/h2-8,15,19H,9-14,16-18H2,1H3,(H,32,38)
InChIKeySGQQZWAUFXKWJZ-UHFFFAOYSA-N
MW574.61 g/mol
LogP2.86
Rot. Bonds7

About 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

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 (PubChem CID 58877873) has the molecular formula C30H31FN6O5 and a molecular weight of 574.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID58877873
Molecular FormulaC30H31FN6O5
Molecular Weight574.61 g/mol
Exact Mass574.23
IUPAC NameN-[[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
SMILESCc1ncn(-c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2OCc2ccccc2)CCOCC32CCOCC2)n1
InChIInChI=1S/C30H31FN6O5/c1-20-33-19-37(35-20)24-15-23(31)8-7-22(24)16-32-27(38)25-26(42-17-21-5-3-2-4-6-21)28(39)36-11-14-41-18-30(29(36)34-25)9-12-40-13-10-30/h2-8,15,19H,9-14,16-18H2,1H3,(H,32,38)
InChIKeySGQQZWAUFXKWJZ-UHFFFAOYSA-N
XLogP2.86
TPSA122.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.61
LogP ≤ 52.86
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncn(-c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2OCc2ccccc2)CCOCC32CCOCC2)n1.
What is the InChIKey of 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?
The InChIKey is SGQQZWAUFXKWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O5/c1-20-33-19-37(35-20)24-15-23(31)8-7-22(24)16-32-27(38)25-26(42-17-21-5-3-2-4-6-21)28(39)36-11-14-41-18-30(29(36)34-25)9-12-40-13-10-30/h2-8,15,19H,9-14,16-18H2,1H3,(H,32,38).
What are the key properties of 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?
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 has a molecular weight of 574.61 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58877873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).