4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinolin-2-one

C24H18Cl2F2N4O4 — CID 166055949

IUPAC4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinolin-2-one
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(Cl)c([N+](=O)[O-])c(=O)n(-c3c(C)ncnc3C(C)C)c2c1F
InChIInChI=1S/C24H18Cl2F2N4O4/c1-10(2)20-21(11(3)29-9-30-20)31-22-12(18(26)23(24(31)33)32(34)35)8-13(25)16(19(22)28)17-14(27)6-5-7-15(17)36-4/h5-10H,1-4H3
InChIKeyBHDLJJWLHLDGCX-UHFFFAOYSA-N
MW535.33 g/mol
LogP6.38
Rot. Bonds5

About 4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinolin-2-one

4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinolin-2-one (PubChem CID 166055949) has the molecular formula C24H18Cl2F2N4O4 and a molecular weight of 535.33 g/mol. Its IUPAC name is 4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinolin-2-one.

Molecular Properties

Compound Name4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinolin-2-one
PubChem CID166055949
Molecular FormulaC24H18Cl2F2N4O4
Molecular Weight535.33 g/mol
Exact Mass534.07
IUPAC Name4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinolin-2-one
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(Cl)c([N+](=O)[O-])c(=O)n(-c3c(C)ncnc3C(C)C)c2c1F
InChIInChI=1S/C24H18Cl2F2N4O4/c1-10(2)20-21(11(3)29-9-30-20)31-22-12(18(26)23(24(31)33)32(34)35)8-13(25)16(19(22)28)17-14(27)6-5-7-15(17)36-4/h5-10H,1-4H3
InChIKeyBHDLJJWLHLDGCX-UHFFFAOYSA-N
XLogP6.38
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.33
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 163196197
CID 163196197
CID 118010255
CID 118010255
CID 118018971
CID 118018971
CID 118019088
CID 118019088
CID 118019193
CID 118019193
CID 118328495
CID 118328495
CID 122602009
CID 122602009
CID 122602088
CID 122602088
CID 122602203
CID 122602203
CID 129227022
CID 129227022
CID 130204412
CID 130204412
CID 139540098
CID 139540098

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinolin-2-one?
The IUPAC name of 4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinolin-2-one (CID 166055949) is 4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinolin-2-one.
What is the SMILES notation for 4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinolin-2-one?
The canonical SMILES for 4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinolin-2-one is COc1cccc(F)c1-c1c(Cl)cc2c(Cl)c([N+](=O)[O-])c(=O)n(-c3c(C)ncnc3C(C)C)c2c1F.
What is the InChIKey of 4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinolin-2-one?
The InChIKey is BHDLJJWLHLDGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F2N4O4/c1-10(2)20-21(11(3)29-9-30-20)31-22-12(18(26)23(24(31)33)32(34)35)8-13(25)16(19(22)28)17-14(27)6-5-7-15(17)36-4/h5-10H,1-4H3.
What are the key properties of 4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinolin-2-one?
4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinolin-2-one has a molecular weight of 535.33 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-3-nitroquinolin-2-one is sourced from PubChem (CID 166055949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).