6-chloro-4-[3-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one

C24H23ClFN5O3 — CID 124989338

IUPAC6-chloro-4-[3-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(Cl)cc2N1CCC(=O)N1CCC[C@@H]1c1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C24H23ClFN5O3/c25-16-5-8-20-19(13-16)31(23(33)14-34-20)11-9-22(32)30-10-1-2-18(30)24-27-21(28-29-24)12-15-3-6-17(26)7-4-15/h3-8,13,18H,1-2,9-12,14H2,(H,27,28,29)/t18-/m1/s1
InChIKeyOTQCRRKBLTYDPL-GOSISDBHSA-N
MW483.93 g/mol
LogP3.67
Rot. Bonds6

About 6-chloro-4-[3-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one

6-chloro-4-[3-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one (PubChem CID 124989338) has the molecular formula C24H23ClFN5O3 and a molecular weight of 483.93 g/mol. Its IUPAC name is 6-chloro-4-[3-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-4-[3-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
PubChem CID124989338
Molecular FormulaC24H23ClFN5O3
Molecular Weight483.93 g/mol
Exact Mass483.15
IUPAC Name6-chloro-4-[3-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(Cl)cc2N1CCC(=O)N1CCC[C@@H]1c1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C24H23ClFN5O3/c25-16-5-8-20-19(13-16)31(23(33)14-34-20)11-9-22(32)30-10-1-2-18(30)24-27-21(28-29-24)12-15-3-6-17(26)7-4-15/h3-8,13,18H,1-2,9-12,14H2,(H,27,28,29)/t18-/m1/s1
InChIKeyOTQCRRKBLTYDPL-GOSISDBHSA-N
XLogP3.67
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-4-[3-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one
CID 125019771
4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butan-1-one
CID 124952134
1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butane-1,4-dione
CID 110152885
N-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
CID 16675900
1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-1-one
CID 129456345
7-[(2S)-1-[3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 124944020
[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 129458388
4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 41023287
4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 6473219
5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid
CID 43330645
2-[(4-fluorophenyl)methyl-methylamino]-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 90652506
6-chloro-4-[2-oxo-2-[2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-1,4-benzoxazin-3-one
CID 132773615

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[3-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-4-[3-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one (CID 124989338) is 6-chloro-4-[3-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-4-[3-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-4-[3-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one is O=C1COc2ccc(Cl)cc2N1CCC(=O)N1CCC[C@@H]1c1n[nH]c(Cc2ccc(F)cc2)n1.
What is the InChIKey of 6-chloro-4-[3-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
The InChIKey is OTQCRRKBLTYDPL-GOSISDBHSA-N. The full InChI is InChI=1S/C24H23ClFN5O3/c25-16-5-8-20-19(13-16)31(23(33)14-34-20)11-9-22(32)30-10-1-2-18(30)24-27-21(28-29-24)12-15-3-6-17(26)7-4-15/h3-8,13,18H,1-2,9-12,14H2,(H,27,28,29)/t18-/m1/s1.
What are the key properties of 6-chloro-4-[3-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
6-chloro-4-[3-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one has a molecular weight of 483.93 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[3-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 124989338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).