8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

C21H17FN2O4 — CID 56961104

IUPAC8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(-c2ccc(C(N)=O)cc2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C21H17FN2O4/c1-10-17(12-4-6-13(7-5-12)19(23)25)16(22)9-24-18(10)14(11-2-3-11)8-15(20(24)26)21(27)28/h4-9,11H,2-3H2,1H3,(H2,23,25)(H,27,28)
InChIKeyCGMHMCAQVPPKGG-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.09
Rot. Bonds4

About 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 56961104) has the molecular formula C21H17FN2O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
PubChem CID56961104
Molecular FormulaC21H17FN2O4
Molecular Weight380.38 g/mol
Exact Mass380.12
IUPAC Name8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(-c2ccc(C(N)=O)cc2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C21H17FN2O4/c1-10-17(12-4-6-13(7-5-12)19(23)25)16(22)9-24-18(10)14(11-2-3-11)8-15(20(24)26)21(27)28/h4-9,11H,2-3H2,1H3,(H2,23,25)(H,27,28)
InChIKeyCGMHMCAQVPPKGG-UHFFFAOYSA-N
XLogP3.09
TPSA101.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid (CID 56961104) is 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid is Cc1c(-c2ccc(C(N)=O)cc2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12.
What is the InChIKey of 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is CGMHMCAQVPPKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4/c1-10-17(12-4-6-13(7-5-12)19(23)25)16(22)9-24-18(10)14(11-2-3-11)8-15(20(24)26)21(27)28/h4-9,11H,2-3H2,1H3,(H2,23,25)(H,27,28).
What are the key properties of 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?
8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 380.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 56961104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).