N-[(3,4-difluorophenyl)methyl]-1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine

C18H16F3N3O — CID 75411137

IUPACN-[(3,4-difluorophenyl)methyl]-1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
SMILESFc1ccc2c(c1)nc1n2[C@@H](CNCc2ccc(F)c(F)c2)COC1
InChIInChI=1S/C18H16F3N3O/c19-12-2-4-17-16(6-12)23-18-10-25-9-13(24(17)18)8-22-7-11-1-3-14(20)15(21)5-11/h1-6,13,22H,7-10H2/t13-/m0/s1
InChIKeyLWGVYKOJIGNSOY-ZDUSSCGKSA-N
MW347.34 g/mol
LogP3.31
Rot. Bonds4

About N-[(3,4-difluorophenyl)methyl]-1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine

N-[(3,4-difluorophenyl)methyl]-1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine (PubChem CID 75411137) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
PubChem CID75411137
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC NameN-[(3,4-difluorophenyl)methyl]-1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
SMILESFc1ccc2c(c1)nc1n2[C@@H](CNCc2ccc(F)c(F)c2)COC1
InChIInChI=1S/C18H16F3N3O/c19-12-2-4-17-16(6-12)23-18-10-25-9-13(24(17)18)8-22-7-11-1-3-14(20)15(21)5-11/h1-6,13,22H,7-10H2/t13-/m0/s1
InChIKeyLWGVYKOJIGNSOY-ZDUSSCGKSA-N
XLogP3.31
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3,4-difluorophenyl)methyl]-1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine with MolForge

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Related Compounds

1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methoxyphenyl)methyl]methanamine
CID 162994637
4-[[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
CID 75411132
1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine
CID 162797887
1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 162797885
N-[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide
CID 97423465
N-benzyl-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
CID 75411102
N-[4-[[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]phenyl]acetamide
CID 75411226
N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
CID 75411112
4-[[[(4S)-8-methoxycarbonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
CID 75411153
N-[(6-methoxy-3-pyridinyl)methyl]-1-[8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
CID 162798531
N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
CID 75411194
4-[[[(4S)-8-acetamido-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
CID 75411176

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine (CID 75411137) is N-[(3,4-difluorophenyl)methyl]-1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine is Fc1ccc2c(c1)nc1n2[C@@H](CNCc2ccc(F)c(F)c2)COC1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine?
The InChIKey is LWGVYKOJIGNSOY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16F3N3O/c19-12-2-4-17-16(6-12)23-18-10-25-9-13(24(17)18)8-22-7-11-1-3-14(20)15(21)5-11/h1-6,13,22H,7-10H2/t13-/m0/s1.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine?
N-[(3,4-difluorophenyl)methyl]-1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine has a molecular weight of 347.34 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine is sourced from PubChem (CID 75411137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).