8-(4-fluoro-4-methylcyclohexen-1-yl)-N-[(5-oxopyrrolidin-2-yl)methyl]quinoline-3-carboxamide

C22H24FN3O2 — CID 169199912

IUPAC8-(4-fluoro-4-methylcyclohexen-1-yl)-N-[(5-oxopyrrolidin-2-yl)methyl]quinoline-3-carboxamide
SMILESCC1(F)CC=C(c2cccc3cc(C(=O)NCC4CCC(=O)N4)cnc23)CC1
InChIInChI=1S/C22H24FN3O2/c1-22(23)9-7-14(8-10-22)18-4-2-3-15-11-16(12-24-20(15)18)21(28)25-13-17-5-6-19(27)26-17/h2-4,7,11-12,17H,5-6,8-10,13H2,1H3,(H,25,28)(H,26,27)
InChIKeyOVKJTXBEBMBVOU-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.54
Rot. Bonds4

About 8-(4-fluoro-4-methylcyclohexen-1-yl)-N-[(5-oxopyrrolidin-2-yl)methyl]quinoline-3-carboxamide

8-(4-fluoro-4-methylcyclohexen-1-yl)-N-[(5-oxopyrrolidin-2-yl)methyl]quinoline-3-carboxamide (PubChem CID 169199912) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 8-(4-fluoro-4-methylcyclohexen-1-yl)-N-[(5-oxopyrrolidin-2-yl)methyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name8-(4-fluoro-4-methylcyclohexen-1-yl)-N-[(5-oxopyrrolidin-2-yl)methyl]quinoline-3-carboxamide
PubChem CID169199912
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name8-(4-fluoro-4-methylcyclohexen-1-yl)-N-[(5-oxopyrrolidin-2-yl)methyl]quinoline-3-carboxamide
SMILESCC1(F)CC=C(c2cccc3cc(C(=O)NCC4CCC(=O)N4)cnc23)CC1
InChIInChI=1S/C22H24FN3O2/c1-22(23)9-7-14(8-10-22)18-4-2-3-15-11-16(12-24-20(15)18)21(28)25-13-17-5-6-19(27)26-17/h2-4,7,11-12,17H,5-6,8-10,13H2,1H3,(H,25,28)(H,26,27)
InChIKeyOVKJTXBEBMBVOU-UHFFFAOYSA-N
XLogP3.54
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluoro-4-methylcyclohexen-1-yl)-N-[(5-oxopyrrolidin-2-yl)methyl]quinoline-3-carboxamide?
The IUPAC name of 8-(4-fluoro-4-methylcyclohexen-1-yl)-N-[(5-oxopyrrolidin-2-yl)methyl]quinoline-3-carboxamide (CID 169199912) is 8-(4-fluoro-4-methylcyclohexen-1-yl)-N-[(5-oxopyrrolidin-2-yl)methyl]quinoline-3-carboxamide.
What is the SMILES notation for 8-(4-fluoro-4-methylcyclohexen-1-yl)-N-[(5-oxopyrrolidin-2-yl)methyl]quinoline-3-carboxamide?
The canonical SMILES for 8-(4-fluoro-4-methylcyclohexen-1-yl)-N-[(5-oxopyrrolidin-2-yl)methyl]quinoline-3-carboxamide is CC1(F)CC=C(c2cccc3cc(C(=O)NCC4CCC(=O)N4)cnc23)CC1.
What is the InChIKey of 8-(4-fluoro-4-methylcyclohexen-1-yl)-N-[(5-oxopyrrolidin-2-yl)methyl]quinoline-3-carboxamide?
The InChIKey is OVKJTXBEBMBVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-22(23)9-7-14(8-10-22)18-4-2-3-15-11-16(12-24-20(15)18)21(28)25-13-17-5-6-19(27)26-17/h2-4,7,11-12,17H,5-6,8-10,13H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 8-(4-fluoro-4-methylcyclohexen-1-yl)-N-[(5-oxopyrrolidin-2-yl)methyl]quinoline-3-carboxamide?
8-(4-fluoro-4-methylcyclohexen-1-yl)-N-[(5-oxopyrrolidin-2-yl)methyl]quinoline-3-carboxamide has a molecular weight of 381.45 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluoro-4-methylcyclohexen-1-yl)-N-[(5-oxopyrrolidin-2-yl)methyl]quinoline-3-carboxamide is sourced from PubChem (CID 169199912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).