N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-9-fluoro-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide

C20H31FN2O4S — CID 165387820

IUPACN-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-9-fluoro-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
SMILESCCC1CCC(OC[C@H]2[C@@H](NS(C)(=O)=O)CCc3c(F)cc(C)c(=O)n32)CC1
InChIInChI=1S/C20H31FN2O4S/c1-4-14-5-7-15(8-6-14)27-12-19-17(22-28(3,25)26)9-10-18-16(21)11-13(2)20(24)23(18)19/h11,14-15,17,19,22H,4-10,12H2,1-3H3/t14?,15?,17-,19-/m0/s1
InChIKeyFWHHFUVQZGKEOJ-WNQHEHQFSA-N
MW414.54 g/mol
LogP2.69
Rot. Bonds6

About N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-9-fluoro-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide

N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-9-fluoro-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide (PubChem CID 165387820) has the molecular formula C20H31FN2O4S and a molecular weight of 414.54 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-9-fluoro-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-9-fluoro-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
PubChem CID165387820
Molecular FormulaC20H31FN2O4S
Molecular Weight414.54 g/mol
Exact Mass414.20
IUPAC NameN-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-9-fluoro-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
SMILESCCC1CCC(OC[C@H]2[C@@H](NS(C)(=O)=O)CCc3c(F)cc(C)c(=O)n32)CC1
InChIInChI=1S/C20H31FN2O4S/c1-4-14-5-7-15(8-6-14)27-12-19-17(22-28(3,25)26)9-10-18-16(21)11-13(2)20(24)23(18)19/h11,14-15,17,19,22H,4-10,12H2,1-3H3/t14?,15?,17-,19-/m0/s1
InChIKeyFWHHFUVQZGKEOJ-WNQHEHQFSA-N
XLogP2.69
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.69
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]-9-fluoro-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-9-fluoro-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide (CID 165387820) is N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-9-fluoro-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-9-fluoro-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-9-fluoro-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide is CCC1CCC(OC[C@H]2[C@@H](NS(C)(=O)=O)CCc3c(F)cc(C)c(=O)n32)CC1.
What is the InChIKey of N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-9-fluoro-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The InChIKey is FWHHFUVQZGKEOJ-WNQHEHQFSA-N. The full InChI is InChI=1S/C20H31FN2O4S/c1-4-14-5-7-15(8-6-14)27-12-19-17(22-28(3,25)26)9-10-18-16(21)11-13(2)20(24)23(18)19/h11,14-15,17,19,22H,4-10,12H2,1-3H3/t14?,15?,17-,19-/m0/s1.
What are the key properties of N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-9-fluoro-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-9-fluoro-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide has a molecular weight of 414.54 g/mol, XLogP of 2.69, 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]-9-fluoro-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide is sourced from PubChem (CID 165387820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).