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

C20H16FN2O3- — CID 140617059

IUPAC8-(4-aminophenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCc1c(-c2ccc(N)cc2)c(F)cn2c(=O)c(C(=O)[O-])cc(C3CC3)c12
InChIInChI=1S/C20H17FN2O3/c1-10-17(12-4-6-13(22)7-5-12)16(21)9-23-18(10)14(11-2-3-11)8-15(19(23)24)20(25)26/h4-9,11H,2-3,22H2,1H3,(H,25,26)/p-1
InChIKeyAAENXNQKMQASEO-UHFFFAOYSA-M
MW351.36 g/mol
LogP2.24
Rot. Bonds3

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

8-(4-aminophenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate (PubChem CID 140617059) has the molecular formula C20H16FN2O3- and a molecular weight of 351.36 g/mol. Its IUPAC name is 8-(4-aminophenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Name8-(4-aminophenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
PubChem CID140617059
Molecular FormulaC20H16FN2O3-
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name8-(4-aminophenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCc1c(-c2ccc(N)cc2)c(F)cn2c(=O)c(C(=O)[O-])cc(C3CC3)c12
InChIInChI=1S/C20H17FN2O3/c1-10-17(12-4-6-13(22)7-5-12)16(21)9-23-18(10)14(11-2-3-11)8-15(19(23)24)20(25)26/h4-9,11H,2-3,22H2,1H3,(H,25,26)/p-1
InChIKeyAAENXNQKMQASEO-UHFFFAOYSA-M
XLogP2.24
TPSA87.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-aminophenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
The IUPAC name of 8-(4-aminophenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate (CID 140617059) is 8-(4-aminophenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for 8-(4-aminophenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for 8-(4-aminophenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate is Cc1c(-c2ccc(N)cc2)c(F)cn2c(=O)c(C(=O)[O-])cc(C3CC3)c12.
What is the InChIKey of 8-(4-aminophenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
The InChIKey is AAENXNQKMQASEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17FN2O3/c1-10-17(12-4-6-13(22)7-5-12)16(21)9-23-18(10)14(11-2-3-11)8-15(19(23)24)20(25)26/h4-9,11H,2-3,22H2,1H3,(H,25,26)/p-1.
What are the key properties of 8-(4-aminophenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
8-(4-aminophenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-aminophenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 140617059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).