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

C21H16FN2O4- — CID 140617064

IUPAC8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
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)/p-1
InChIKeyCGMHMCAQVPPKGG-UHFFFAOYSA-M
MW379.37 g/mol
LogP1.75
Rot. Bonds4

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

8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate (PubChem CID 140617064) has the molecular formula C21H16FN2O4- and a molecular weight of 379.37 g/mol. Its IUPAC name is 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Name8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
PubChem CID140617064
Molecular FormulaC21H16FN2O4-
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Name8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
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)/p-1
InChIKeyCGMHMCAQVPPKGG-UHFFFAOYSA-M
XLogP1.75
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[3-(Aminomethyl)-4-fluorophenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 21104462
1-Cyclopropyl-8-[3-fluoro-4-(methylaminomethyl)phenyl]-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 23019630
8-[4-(Aminomethyl)phenyl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 23019682
8-[4-(Aminomethyl)-3-fluoro-phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 56960956
8-(4-Carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 56961104
1-Cyclopropyl-9-methyl-4-oxo-8-[4-(2,2,2-trifluoroacetyl)phenyl]quinolizine-3-carboxylic acid
CID 60150826
ethyl 8-(4-carbamoyl-phenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4H-quinolizine-3-carboxylate
CID 86696549
ethyl 8-(4-(((tert-butoxycarbonyl)-amino)-methyl)-phenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4H-quinolizine-3-carboxylate
CID 86696572
Methyl 8-(4-((tert-butoxycarbonylamino)methyl)-3-fluorophenyl)-1-cyclopropyl-9-methyl-4-oxo-4H-quinolizine-3-carboxylate
CID 86696584
1-Cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid
CID 87223527
Methyl 1-cyclopropyl-9-methyl-4-oxo-8-[4-(2,2,2-trifluoroacetyl)phenyl]quinolizine-3-carboxylate
CID 88925670
Methyl 1-cyclopropyl-8-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylate
CID 89805594

Frequently Asked Questions

What is the IUPAC name of 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
The IUPAC name of 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate (CID 140617064) is 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate 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-carboxylate?
The InChIKey is CGMHMCAQVPPKGG-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 140617064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).