N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide

C19H22FN5O3 — CID 166212263

IUPACN-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ncn(CC(=O)N2CCCCCC2)n1)C1Cc2cc(F)ccc2O1
InChIInChI=1S/C19H22FN5O3/c20-14-5-6-15-13(9-14)10-16(28-15)18(27)22-19-21-12-25(23-19)11-17(26)24-7-3-1-2-4-8-24/h5-6,9,12,16H,1-4,7-8,10-11H2,(H,22,23,27)
InChIKeyQVQSZCPJPKBTFG-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.76
Rot. Bonds4

About N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide

N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 166212263) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID166212263
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC NameN-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ncn(CC(=O)N2CCCCCC2)n1)C1Cc2cc(F)ccc2O1
InChIInChI=1S/C19H22FN5O3/c20-14-5-6-15-13(9-14)10-16(28-15)18(27)22-19-21-12-25(23-19)11-17(26)24-7-3-1-2-4-8-24/h5-6,9,12,16H,1-4,7-8,10-11H2,(H,22,23,27)
InChIKeyQVQSZCPJPKBTFG-UHFFFAOYSA-N
XLogP1.76
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

2-[3-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 124569905
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-6-fluoronaphthalene-1-carboxamide
CID 167744528
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide
CID 166211858
3-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119762717
2-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
CID 119311396
5-fluoro-N-[(1-hydroxycyclohexyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 111485862
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119311391
2-(4-aminophenyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide;hydrochloride
CID 119762713
N-benzyl-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 146132730
5-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;hydrochloride
CID 120629308
4-(aminomethyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide
CID 120929531
5-chloro-N-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42893127

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide (CID 166212263) is N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide is O=C(Nc1ncn(CC(=O)N2CCCCCC2)n1)C1Cc2cc(F)ccc2O1.
What is the InChIKey of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is QVQSZCPJPKBTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3/c20-14-5-6-15-13(9-14)10-16(28-15)18(27)22-19-21-12-25(23-19)11-17(26)24-7-3-1-2-4-8-24/h5-6,9,12,16H,1-4,7-8,10-11H2,(H,22,23,27).
What are the key properties of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide?
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 387.42 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166212263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).