N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide

C21H30FN3O4 — CID 91957461

IUPACN-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
SMILESCN(C)CC1(CNC(=O)C2OCC(=O)N(C)C2c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C21H30FN3O4/c1-24(2)14-21(8-10-28-11-9-21)13-23-20(27)19-18(25(3)17(26)12-29-19)15-4-6-16(22)7-5-15/h4-7,18-19H,8-14H2,1-3H3,(H,23,27)
InChIKeyLNIUFLDMFORSIB-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.20
Rot. Bonds6

About N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide

N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide (PubChem CID 91957461) has the molecular formula C21H30FN3O4 and a molecular weight of 407.49 g/mol. Its IUPAC name is N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
PubChem CID91957461
Molecular FormulaC21H30FN3O4
Molecular Weight407.49 g/mol
Exact Mass407.22
IUPAC NameN-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
SMILESCN(C)CC1(CNC(=O)C2OCC(=O)N(C)C2c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C21H30FN3O4/c1-24(2)14-21(8-10-28-11-9-21)13-23-20(27)19-18(25(3)17(26)12-29-19)15-4-6-16(22)7-5-15/h4-7,18-19H,8-14H2,1-3H3,(H,23,27)
InChIKeyLNIUFLDMFORSIB-UHFFFAOYSA-N
XLogP1.20
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-methyl-5-oxomorpholine-2-carboxamide
CID 91954491
3-(4-fluorophenyl)-4-methyl-N-(2-methylpropyl)-5-oxomorpholine-2-carboxamide
CID 75361012
(2S,3S)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 97457578
4-methyl-5-oxo-3-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]morpholine-2-carboxamide
CID 91957637
(2S,3R)-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 97457517
N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-(4-methoxyphenyl)-1-methyl-6-oxopiperidine-3-carboxamide
CID 91957469
(2S,3R)-3-(4-fluorophenyl)-N,N,4-trimethyl-5-oxomorpholine-2-carboxamide
CID 97457525
(2R,3R)-3-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-4-methyl-5-oxomorpholine-2-carboxamide
CID 97457503
N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 110281805
(2S,3R)-4-methyl-N-[(1-methylsulfanylcyclobutyl)methyl]-5-oxo-3-phenylmorpholine-2-carboxamide
CID 124882824
3-(2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclobutyl]methyl]-4-methyl-5-oxomorpholine-2-carboxamide
CID 91954385
(2R,3S)-N-cyclohexyl-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 97457540

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide?
The IUPAC name of N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide (CID 91957461) is N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide.
What is the SMILES notation for N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide?
The canonical SMILES for N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide is CN(C)CC1(CNC(=O)C2OCC(=O)N(C)C2c2ccc(F)cc2)CCOCC1.
What is the InChIKey of N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide?
The InChIKey is LNIUFLDMFORSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O4/c1-24(2)14-21(8-10-28-11-9-21)13-23-20(27)19-18(25(3)17(26)12-29-19)15-4-6-16(22)7-5-15/h4-7,18-19H,8-14H2,1-3H3,(H,23,27).
What are the key properties of N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide?
N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide is sourced from PubChem (CID 91957461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).