1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)pyridin-2-one

C19H19ClFN5O3 — CID 137091886

IUPAC1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)pyridin-2-one
SMILESO=c1[nH]nc(-c2cccn(CC3CNCCOC3c3ccc(Cl)c(F)c3)c2=O)[nH]1
InChIInChI=1S/C19H19ClFN5O3/c20-14-4-3-11(8-15(14)21)16-12(9-22-5-7-29-16)10-26-6-1-2-13(18(26)27)17-23-19(28)25-24-17/h1-4,6,8,12,16,22H,5,7,9-10H2,(H2,23,24,25,28)
InChIKeyKMUDHVZQZJCVBA-UHFFFAOYSA-N
MW419.84 g/mol
LogP1.70
Rot. Bonds4

About 1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)pyridin-2-one

1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)pyridin-2-one (PubChem CID 137091886) has the molecular formula C19H19ClFN5O3 and a molecular weight of 419.84 g/mol. Its IUPAC name is 1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)pyridin-2-one
PubChem CID137091886
Molecular FormulaC19H19ClFN5O3
Molecular Weight419.84 g/mol
Exact Mass419.12
IUPAC Name1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)pyridin-2-one
SMILESO=c1[nH]nc(-c2cccn(CC3CNCCOC3c3ccc(Cl)c(F)c3)c2=O)[nH]1
InChIInChI=1S/C19H19ClFN5O3/c20-14-4-3-11(8-15(14)21)16-12(9-22-5-7-29-16)10-26-6-1-2-13(18(26)27)17-23-19(28)25-24-17/h1-4,6,8,12,16,22H,5,7,9-10H2,(H2,23,24,25,28)
InChIKeyKMUDHVZQZJCVBA-UHFFFAOYSA-N
XLogP1.70
TPSA104.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)pyridin-2-one with MolForge

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Related Compounds

3-[1-[[(6R,7S)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]-2-oxo-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one;hydrochloride
CID 136643083
3-[[1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-6-oxo-3-pyridinyl]methyl]-4H-1,2,4-oxadiazol-5-one
CID 137122335
3-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1-methylquinazoline-2,4-dione
CID 66975391
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride
CID 66976897
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide
CID 66976020
N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 77244378
3-[6-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methoxy]-2-pyridinyl]-1,4-dihydropyrazol-5-one
CID 141397368
(6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane
CID 67123276
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 66976489
[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 77244075
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-[(3-chloro-2-pyridinyl)oxy]acetamide;hydrochloride
CID 66976041
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(2-methoxyethoxy)acetamide;hydrochloride
CID 66976544

Frequently Asked Questions

What is the IUPAC name of 1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)pyridin-2-one?
The IUPAC name of 1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)pyridin-2-one (CID 137091886) is 1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)pyridin-2-one.
What is the SMILES notation for 1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)pyridin-2-one?
The canonical SMILES for 1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)pyridin-2-one is O=c1[nH]nc(-c2cccn(CC3CNCCOC3c3ccc(Cl)c(F)c3)c2=O)[nH]1.
What is the InChIKey of 1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)pyridin-2-one?
The InChIKey is KMUDHVZQZJCVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O3/c20-14-4-3-11(8-15(14)21)16-12(9-22-5-7-29-16)10-26-6-1-2-13(18(26)27)17-23-19(28)25-24-17/h1-4,6,8,12,16,22H,5,7,9-10H2,(H2,23,24,25,28).
What are the key properties of 1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)pyridin-2-one?
1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)pyridin-2-one has a molecular weight of 419.84 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)pyridin-2-one is sourced from PubChem (CID 137091886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).