(3R)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-3-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-quinolin-4-one

C32H35FN4O3 — CID 175752929

IUPAC(3R)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-3-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-quinolin-4-one
SMILESCCn1c(COCc2ccccc2)nn(-c2cc3c(cc2F)C(=O)[C@](C)(c2ccccc2C)CN3C(C)C)c1=O
InChIInChI=1S/C32H35FN4O3/c1-6-35-29(19-40-18-23-13-8-7-9-14-23)34-37(31(35)39)28-17-27-24(16-26(28)33)30(38)32(5,20-36(27)21(2)3)25-15-11-10-12-22(25)4/h7-17,21H,6,18-20H2,1-5H3/t32-/m0/s1
InChIKeyOULQPLCSBFTZAH-YTTGMZPUSA-N
MW542.66 g/mol
LogP5.59
Rot. Bonds8

About (3R)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-3-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-quinolin-4-one

(3R)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-3-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-quinolin-4-one (PubChem CID 175752929) has the molecular formula C32H35FN4O3 and a molecular weight of 542.66 g/mol. Its IUPAC name is (3R)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-3-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-quinolin-4-one.

Molecular Properties

Compound Name(3R)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-3-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-quinolin-4-one
PubChem CID175752929
Molecular FormulaC32H35FN4O3
Molecular Weight542.66 g/mol
Exact Mass542.27
IUPAC Name(3R)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-3-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-quinolin-4-one
SMILESCCn1c(COCc2ccccc2)nn(-c2cc3c(cc2F)C(=O)[C@](C)(c2ccccc2C)CN3C(C)C)c1=O
InChIInChI=1S/C32H35FN4O3/c1-6-35-29(19-40-18-23-13-8-7-9-14-23)34-37(31(35)39)28-17-27-24(16-26(28)33)30(38)32(5,20-36(27)21(2)3)25-15-11-10-12-22(25)4/h7-17,21H,6,18-20H2,1-5H3/t32-/m0/s1
InChIKeyOULQPLCSBFTZAH-YTTGMZPUSA-N
XLogP5.59
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-3-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-quinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-3-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-quinolin-4-one?
The IUPAC name of (3R)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-3-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-quinolin-4-one (CID 175752929) is (3R)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-3-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-quinolin-4-one.
What is the SMILES notation for (3R)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-3-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-quinolin-4-one?
The canonical SMILES for (3R)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-3-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-quinolin-4-one is CCn1c(COCc2ccccc2)nn(-c2cc3c(cc2F)C(=O)[C@](C)(c2ccccc2C)CN3C(C)C)c1=O.
What is the InChIKey of (3R)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-3-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-quinolin-4-one?
The InChIKey is OULQPLCSBFTZAH-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H35FN4O3/c1-6-35-29(19-40-18-23-13-8-7-9-14-23)34-37(31(35)39)28-17-27-24(16-26(28)33)30(38)32(5,20-36(27)21(2)3)25-15-11-10-12-22(25)4/h7-17,21H,6,18-20H2,1-5H3/t32-/m0/s1.
What are the key properties of (3R)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-3-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-quinolin-4-one?
(3R)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-3-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-quinolin-4-one has a molecular weight of 542.66 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-3-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-quinolin-4-one is sourced from PubChem (CID 175752929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).