1-(4-fluorophenyl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methyl-1,2,4-triazole-3-carboxamide

C20H18F2N4O2 — CID 94486410

IUPAC1-(4-fluorophenyl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)N[C@@H]2CCCOc3ccc(F)cc32)nn1-c1ccc(F)cc1
InChIInChI=1S/C20H18F2N4O2/c1-12-23-19(25-26(12)15-7-4-13(21)5-8-15)20(27)24-17-3-2-10-28-18-9-6-14(22)11-16(17)18/h4-9,11,17H,2-3,10H2,1H3,(H,24,27)/t17-/m1/s1
InChIKeyFLRHDGRAXRALAL-QGZVFWFLSA-N
MW384.39 g/mol
LogP3.50
Rot. Bonds3

About 1-(4-fluorophenyl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methyl-1,2,4-triazole-3-carboxamide

1-(4-fluorophenyl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 94486410) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID94486410
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name1-(4-fluorophenyl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)N[C@@H]2CCCOc3ccc(F)cc32)nn1-c1ccc(F)cc1
InChIInChI=1S/C20H18F2N4O2/c1-12-23-19(25-26(12)15-7-4-13(21)5-8-15)20(27)24-17-3-2-10-28-18-9-6-14(22)11-16(17)18/h4-9,11,17H,2-3,10H2,1H3,(H,24,27)/t17-/m1/s1
InChIKeyFLRHDGRAXRALAL-QGZVFWFLSA-N
XLogP3.50
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-fluorophenyl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methyl-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95976843
N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide
CID 94197661
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 155945827
(E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide
CID 110477991
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 166188850
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 71937648
N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 95163784
2-amino-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480639
7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43511971
1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide
CID 124616390
1-cyclopropyl-N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 119041646
1-(4-fluorophenyl)-5-methyl-N-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazole-3-carboxamide
CID 47909220

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methyl-1,2,4-triazole-3-carboxamide (CID 94486410) is 1-(4-fluorophenyl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)N[C@@H]2CCCOc3ccc(F)cc32)nn1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is FLRHDGRAXRALAL-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c1-12-23-19(25-26(12)15-7-4-13(21)5-8-15)20(27)24-17-3-2-10-28-18-9-6-14(22)11-16(17)18/h4-9,11,17H,2-3,10H2,1H3,(H,24,27)/t17-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methyl-1,2,4-triazole-3-carboxamide?
1-(4-fluorophenyl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 384.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 94486410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).