3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-pentan-2-yl-2H-quinazolin-4-one

C31H32ClF2N5O3 — CID 155046693

IUPAC3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-pentan-2-yl-2H-quinazolin-4-one
SMILESCCCC(C)N1CN(c2c(F)cccc2Cl)C(=O)c2cc(F)c(-n3nc(COCc4ccccc4)n(CC)c3=O)cc21
InChIInChI=1S/C31H32ClF2N5O3/c1-4-10-20(3)37-19-38(29-23(32)13-9-14-24(29)33)30(40)22-15-25(34)27(16-26(22)37)39-31(41)36(5-2)28(35-39)18-42-17-21-11-7-6-8-12-21/h6-9,11-16,20H,4-5,10,17-19H2,1-3H3
InChIKeyMPXIBBHNAMGDMC-UHFFFAOYSA-N
MW596.08 g/mol
LogP6.32
Rot. Bonds10

About 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-pentan-2-yl-2H-quinazolin-4-one

3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-pentan-2-yl-2H-quinazolin-4-one (PubChem CID 155046693) has the molecular formula C31H32ClF2N5O3 and a molecular weight of 596.08 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-pentan-2-yl-2H-quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-pentan-2-yl-2H-quinazolin-4-one
PubChem CID155046693
Molecular FormulaC31H32ClF2N5O3
Molecular Weight596.08 g/mol
Exact Mass595.22
IUPAC Name3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-pentan-2-yl-2H-quinazolin-4-one
SMILESCCCC(C)N1CN(c2c(F)cccc2Cl)C(=O)c2cc(F)c(-n3nc(COCc4ccccc4)n(CC)c3=O)cc21
InChIInChI=1S/C31H32ClF2N5O3/c1-4-10-20(3)37-19-38(29-23(32)13-9-14-24(29)33)30(40)22-15-25(34)27(16-26(22)37)39-31(41)36(5-2)28(35-39)18-42-17-21-11-7-6-8-12-21/h6-9,11-16,20H,4-5,10,17-19H2,1-3H3
InChIKeyMPXIBBHNAMGDMC-UHFFFAOYSA-N
XLogP6.32
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.08
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-pentan-2-yl-2H-quinazolin-4-one with MolForge

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Related Compounds

(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
4-ethyl-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
CID 155209612
3-(2-chloro-6-fluorophenyl)-1-[(1S)-1-(1,3-dioxan-2-yl)ethyl]-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-2H-pyrido[2,3-d]pyrimidin-4-one
CID 154674850
7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-3,1-benzoxazine-2,4-dione
CID 155046712
3-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-quinazolin-4-one
CID 155046675
2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-propan-2-yl-3,4-dihydroisoquinolin-1-one
CID 154674839
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
CID 155209676
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one
CID 155209707
2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one
CID 154674837
2-(4-amino-2-chloro-6-fluorophenyl)-4-cyclopropyl-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]isoquinolin-1-one
CID 155209805
N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-(oxan-4-ylamino)pyridine-3-carboxamide
CID 155046607
tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate
CID 175708608

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-pentan-2-yl-2H-quinazolin-4-one?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-pentan-2-yl-2H-quinazolin-4-one (CID 155046693) is 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-pentan-2-yl-2H-quinazolin-4-one.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-pentan-2-yl-2H-quinazolin-4-one?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-pentan-2-yl-2H-quinazolin-4-one is CCCC(C)N1CN(c2c(F)cccc2Cl)C(=O)c2cc(F)c(-n3nc(COCc4ccccc4)n(CC)c3=O)cc21.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-pentan-2-yl-2H-quinazolin-4-one?
The InChIKey is MPXIBBHNAMGDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF2N5O3/c1-4-10-20(3)37-19-38(29-23(32)13-9-14-24(29)33)30(40)22-15-25(34)27(16-26(22)37)39-31(41)36(5-2)28(35-39)18-42-17-21-11-7-6-8-12-21/h6-9,11-16,20H,4-5,10,17-19H2,1-3H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-pentan-2-yl-2H-quinazolin-4-one?
3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-pentan-2-yl-2H-quinazolin-4-one has a molecular weight of 596.08 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-pentan-2-yl-2H-quinazolin-4-one is sourced from PubChem (CID 155046693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).