4-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

C21H22ClFN2O3 — CID 3223069

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)C(C)(C)O2
InChIInChI=1S/C21H22ClFN2O3/c1-12(2)24-19(26)13-8-9-18-17(10-13)25(20(27)21(3,4)28-18)11-14-15(22)6-5-7-16(14)23/h5-10,12H,11H2,1-4H3,(H,24,26)
InChIKeyFHFJTHWJVNSULC-UHFFFAOYSA-N
MW404.87 g/mol
LogP4.32
Rot. Bonds4

About 4-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

4-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (PubChem CID 3223069) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
PubChem CID3223069
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)C(C)(C)O2
InChIInChI=1S/C21H22ClFN2O3/c1-12(2)24-19(26)13-8-9-18-17(10-13)25(20(27)21(3,4)28-18)11-14-15(22)6-5-7-16(14)23/h5-10,12H,11H2,1-4H3,(H,24,26)
InChIKeyFHFJTHWJVNSULC-UHFFFAOYSA-N
XLogP4.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

Azd-9977
CID 118599727
2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
CID 135567452
6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one
CID 134226591
US10017502, Example 6b
CID 118599769
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[2-[2-(methylamino)phenoxy]ethylamino]methyl]piperidin-1-yl]methanone
CID 132257265
6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one
CID 135567449
2-[(3S)-7-chloro-6-(2-methylpropyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 155535034
4-Cyanomethyl-2,2-dimethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid phenylamide
CID 1442281
4-Cyanomethyl-2,2-dimethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid cyclohexylamide
CID 3222914
2,2-Dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-yl-ethyl)-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid isopropylamide
CID 3223043
2-Chloro-4,5-difluoro-N-[4-(2-morpholin-4-yl-2-oxo-ethoxy)-phenyl]-benzamide
CID 600466
3-chloro-N-ethyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide
CID 66716841

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (CID 3223069) is 4-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is CC(C)NC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)C(C)(C)O2.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The InChIKey is FHFJTHWJVNSULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c1-12(2)24-19(26)13-8-9-18-17(10-13)25(20(27)21(3,4)28-18)11-14-15(22)6-5-7-16(14)23/h5-10,12H,11H2,1-4H3,(H,24,26).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
4-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide has a molecular weight of 404.87 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 3223069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).