7-fluoro-2-methyl-N-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C18H26FN3O4S — CID 119035825

IUPAC7-fluoro-2-methyl-N-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCCS(=O)(=O)N1CCC(NC(=O)N2CC(C)Oc3cc(F)ccc32)CC1
InChIInChI=1S/C18H26FN3O4S/c1-3-10-27(24,25)21-8-6-15(7-9-21)20-18(23)22-12-13(2)26-17-11-14(19)4-5-16(17)22/h4-5,11,13,15H,3,6-10,12H2,1-2H3,(H,20,23)
InChIKeyMRNJWCHNUWTJRH-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.33
Rot. Bonds4

About 7-fluoro-2-methyl-N-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide

7-fluoro-2-methyl-N-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 119035825) has the molecular formula C18H26FN3O4S and a molecular weight of 399.49 g/mol. Its IUPAC name is 7-fluoro-2-methyl-N-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name7-fluoro-2-methyl-N-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID119035825
Molecular FormulaC18H26FN3O4S
Molecular Weight399.49 g/mol
Exact Mass399.16
IUPAC Name7-fluoro-2-methyl-N-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCCS(=O)(=O)N1CCC(NC(=O)N2CC(C)Oc3cc(F)ccc32)CC1
InChIInChI=1S/C18H26FN3O4S/c1-3-10-27(24,25)21-8-6-15(7-9-21)20-18(23)22-12-13(2)26-17-11-14(19)4-5-16(17)22/h4-5,11,13,15H,3,6-10,12H2,1-2H3,(H,20,23)
InChIKeyMRNJWCHNUWTJRH-UHFFFAOYSA-N
XLogP2.33
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-fluoro-2-methyl-N-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide with MolForge

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Related Compounds

4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
CID 119335373
4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 120563413
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 119804230
(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120636162
N-(1-ethylsulfonylpiperidin-4-yl)-3-fluorobenzamide
CID 110823002
[(1S,3S)-3-aminocyclohexyl]-[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 125134962
1-(2,4-difluorophenyl)-4-propylsulfonylpiperazine
CID 113079918
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 86966897
(1-butylsulfonylpiperidin-4-yl)-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55777987
1-phenyl-N-(1-propylsulfonylpiperidin-4-yl)cyclopropane-1-carboxamide
CID 55962295
(2R)-N-cyclohexyl-1-(4-fluoro-2-methylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 92705694
N-(1-ethylsulfonylpiperidin-4-yl)-3-(4-fluorophenyl)propanamide
CID 110823021

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methyl-N-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of 7-fluoro-2-methyl-N-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 119035825) is 7-fluoro-2-methyl-N-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for 7-fluoro-2-methyl-N-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for 7-fluoro-2-methyl-N-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CCCS(=O)(=O)N1CCC(NC(=O)N2CC(C)Oc3cc(F)ccc32)CC1.
What is the InChIKey of 7-fluoro-2-methyl-N-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is MRNJWCHNUWTJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O4S/c1-3-10-27(24,25)21-8-6-15(7-9-21)20-18(23)22-12-13(2)26-17-11-14(19)4-5-16(17)22/h4-5,11,13,15H,3,6-10,12H2,1-2H3,(H,20,23).
What are the key properties of 7-fluoro-2-methyl-N-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
7-fluoro-2-methyl-N-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 399.49 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methyl-N-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 119035825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).