N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-7-fluoro-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide

C19H29FN2O4S — CID 165387792

IUPACN-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-7-fluoro-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
SMILESCCC1CCC(OC[C@H]2[C@@H](NS(C)(=O)=O)CCc3ccc(F)c(=O)n32)CC1
InChIInChI=1S/C19H29FN2O4S/c1-3-13-4-8-15(9-5-13)26-12-18-17(21-27(2,24)25)11-7-14-6-10-16(20)19(23)22(14)18/h6,10,13,15,17-18,21H,3-5,7-9,11-12H2,1-2H3/t13?,15?,17-,18-/m0/s1
InChIKeyYDCJDWLQJAGKPF-MZQWUDBDSA-N
MW400.52 g/mol
LogP2.38
Rot. Bonds6

About N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-7-fluoro-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide

N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-7-fluoro-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide (PubChem CID 165387792) has the molecular formula C19H29FN2O4S and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-7-fluoro-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-7-fluoro-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
PubChem CID165387792
Molecular FormulaC19H29FN2O4S
Molecular Weight400.52 g/mol
Exact Mass400.18
IUPAC NameN-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-7-fluoro-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
SMILESCCC1CCC(OC[C@H]2[C@@H](NS(C)(=O)=O)CCc3ccc(F)c(=O)n32)CC1
InChIInChI=1S/C19H29FN2O4S/c1-3-13-4-8-15(9-5-13)26-12-18-17(21-27(2,24)25)11-7-14-6-10-16(20)19(23)22(14)18/h6,10,13,15,17-18,21H,3-5,7-9,11-12H2,1-2H3/t13?,15?,17-,18-/m0/s1
InChIKeyYDCJDWLQJAGKPF-MZQWUDBDSA-N
XLogP2.38
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-7-fluoro-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-7-fluoro-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide (CID 165387792) is N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-7-fluoro-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-7-fluoro-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-7-fluoro-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide is CCC1CCC(OC[C@H]2[C@@H](NS(C)(=O)=O)CCc3ccc(F)c(=O)n32)CC1.
What is the InChIKey of N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-7-fluoro-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The InChIKey is YDCJDWLQJAGKPF-MZQWUDBDSA-N. The full InChI is InChI=1S/C19H29FN2O4S/c1-3-13-4-8-15(9-5-13)26-12-18-17(21-27(2,24)25)11-7-14-6-10-16(20)19(23)22(14)18/h6,10,13,15,17-18,21H,3-5,7-9,11-12H2,1-2H3/t13?,15?,17-,18-/m0/s1.
What are the key properties of N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-7-fluoro-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-7-fluoro-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide has a molecular weight of 400.52 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-7-fluoro-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide is sourced from PubChem (CID 165387792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).