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

C19H29FN2O4S — CID 165387841

IUPACN-[(3S,4R)-4-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
SMILESCc1ccc2n(c1=O)[C@@H](COC1CCC(CF)CC1)[C@@H](NS(C)(=O)=O)CC2
InChIInChI=1S/C19H29FN2O4S/c1-13-3-6-15-7-10-17(21-27(2,24)25)18(22(15)19(13)23)12-26-16-8-4-14(11-20)5-9-16/h3,6,14,16-18,21H,4-5,7-12H2,1-2H3/t14?,16?,17-,18-/m0/s1
InChIKeyRANCTSGSEBQAEI-KXIUCKCTSA-N
MW400.52 g/mol
LogP2.11
Rot. Bonds6

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

N-[(3S,4R)-4-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide (PubChem CID 165387841) has the molecular formula C19H29FN2O4S and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[(3S,4R)-4-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
PubChem CID165387841
Molecular FormulaC19H29FN2O4S
Molecular Weight400.52 g/mol
Exact Mass400.18
IUPAC NameN-[(3S,4R)-4-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
SMILESCc1ccc2n(c1=O)[C@@H](COC1CCC(CF)CC1)[C@@H](NS(C)(=O)=O)CC2
InChIInChI=1S/C19H29FN2O4S/c1-13-3-6-15-7-10-17(21-27(2,24)25)18(22(15)19(13)23)12-26-16-8-4-14(11-20)5-9-16/h3,6,14,16-18,21H,4-5,7-12H2,1-2H3/t14?,16?,17-,18-/m0/s1
InChIKeyRANCTSGSEBQAEI-KXIUCKCTSA-N
XLogP2.11
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 ≤ 52.11
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-(fluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-4-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide (CID 165387841) is N-[(3S,4R)-4-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-4-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide is Cc1ccc2n(c1=O)[C@@H](COC1CCC(CF)CC1)[C@@H](NS(C)(=O)=O)CC2.
What is the InChIKey of N-[(3S,4R)-4-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The InChIKey is RANCTSGSEBQAEI-KXIUCKCTSA-N. The full InChI is InChI=1S/C19H29FN2O4S/c1-13-3-6-15-7-10-17(21-27(2,24)25)18(22(15)19(13)23)12-26-16-8-4-14(11-20)5-9-16/h3,6,14,16-18,21H,4-5,7-12H2,1-2H3/t14?,16?,17-,18-/m0/s1.
What are the key properties of N-[(3S,4R)-4-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
N-[(3S,4R)-4-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide has a molecular weight of 400.52 g/mol, XLogP of 2.11, 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-(fluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide is sourced from PubChem (CID 165387841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).