N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide

C19H16ClF2N3O3 — CID 176956183

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILESCC1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)ccc3n21
InChIInChI=1S/C19H16ClF2N3O3/c1-11-9-27-10-17-24-15-8-12(2-7-16(15)25(11)17)18(26)23-13-3-5-14(6-4-13)28-19(20,21)22/h2-8,11H,9-10H2,1H3,(H,23,26)
InChIKeyAJKJZYROONRXIC-UHFFFAOYSA-N
MW407.80 g/mol
LogP4.55
Rot. Bonds4

About N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (PubChem CID 176956183) has the molecular formula C19H16ClF2N3O3 and a molecular weight of 407.80 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
PubChem CID176956183
Molecular FormulaC19H16ClF2N3O3
Molecular Weight407.80 g/mol
Exact Mass407.08
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILESCC1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)ccc3n21
InChIInChI=1S/C19H16ClF2N3O3/c1-11-9-27-10-17-24-15-8-12(2-7-16(15)25(11)17)18(26)23-13-3-5-14(6-4-13)28-19(20,21)22/h2-8,11H,9-10H2,1H3,(H,23,26)
InChIKeyAJKJZYROONRXIC-UHFFFAOYSA-N
XLogP4.55
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.80
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (4R)-8-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-6-carboxylate
CID 146458734
(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyridazin-4-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
CID 146509068
(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-isocyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
CID 153465047
(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
CID 146458573
2-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-6-methoxypyridine-4-carboxamide
CID 166563677
N-[4-[chloro(difluoro)methoxy]phenyl]-10,12-dimethyl-8-oxa-4,6,11,13-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,5,12,14,16-hexaene-16-carboxamide
CID 172538835
1-(4-methoxyphenyl)-3-[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea
CID 75410950
(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 161337360
methyl (4S)-4-[[(4-chlorobenzoyl)amino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
CID 75410920
(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 146507919
(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 146458757
N-[4-[chloro(difluoro)methoxy]phenyl]-5,6-dimethylpyridine-3-carboxamide
CID 145388893

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (CID 176956183) is N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is CC1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)ccc3n21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The InChIKey is AJKJZYROONRXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3O3/c1-11-9-27-10-17-24-15-8-12(2-7-16(15)25(11)17)18(26)23-13-3-5-14(6-4-13)28-19(20,21)22/h2-8,11H,9-10H2,1H3,(H,23,26).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide has a molecular weight of 407.80 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 176956183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).