N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide

C20H21FN6O3 — CID 166211858

IUPACN-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide
SMILESO=C(Nc1ncn(CC(=O)N2CCCCCC2)n1)c1cc(=O)[nH]c2cc(F)ccc12
InChIInChI=1S/C20H21FN6O3/c21-13-5-6-14-15(10-17(28)23-16(14)9-13)19(30)24-20-22-12-27(25-20)11-18(29)26-7-3-1-2-4-8-26/h5-6,9-10,12H,1-4,7-8,11H2,(H,23,28)(H,24,25,30)
InChIKeyBDYOHLXSZPORGB-UHFFFAOYSA-N
MW412.43 g/mol
LogP1.91
Rot. Bonds4

About N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide

N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 166211858) has the molecular formula C20H21FN6O3 and a molecular weight of 412.43 g/mol. Its IUPAC name is N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide
PubChem CID166211858
Molecular FormulaC20H21FN6O3
Molecular Weight412.43 g/mol
Exact Mass412.17
IUPAC NameN-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide
SMILESO=C(Nc1ncn(CC(=O)N2CCCCCC2)n1)c1cc(=O)[nH]c2cc(F)ccc12
InChIInChI=1S/C20H21FN6O3/c21-13-5-6-14-15(10-17(28)23-16(14)9-13)19(30)24-20-22-12-27(25-20)11-18(29)26-7-3-1-2-4-8-26/h5-6,9-10,12H,1-4,7-8,11H2,(H,23,28)(H,24,25,30)
InChIKeyBDYOHLXSZPORGB-UHFFFAOYSA-N
XLogP1.91
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide (CID 166211858) is N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide is O=C(Nc1ncn(CC(=O)N2CCCCCC2)n1)c1cc(=O)[nH]c2cc(F)ccc12.
What is the InChIKey of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is BDYOHLXSZPORGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O3/c21-13-5-6-14-15(10-17(28)23-16(14)9-13)19(30)24-20-22-12-27(25-20)11-18(29)26-7-3-1-2-4-8-26/h5-6,9-10,12H,1-4,7-8,11H2,(H,23,28)(H,24,25,30).
What are the key properties of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide?
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 412.43 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 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]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 166211858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).