1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine

C17H18N4O — CID 75411120

IUPAC1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine
SMILESc1cncc(CNC[C@H]2COCc3nc4ccccc4n32)c1
InChIInChI=1S/C17H18N4O/c1-2-6-16-15(5-1)20-17-12-22-11-14(21(16)17)10-19-9-13-4-3-7-18-8-13/h1-8,14,19H,9-12H2/t14-/m0/s1
InChIKeyVMTOOBGTQBAGBS-AWEZNQCLSA-N
MW294.36 g/mol
LogP2.29
Rot. Bonds4

About 1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine

1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 75411120) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine
PubChem CID75411120
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine
SMILESc1cncc(CNC[C@H]2COCc3nc4ccccc4n32)c1
InChIInChI=1S/C17H18N4O/c1-2-6-16-15(5-1)20-17-12-22-11-14(21(16)17)10-19-9-13-4-3-7-18-8-13/h1-8,14,19H,9-12H2/t14-/m0/s1
InChIKeyVMTOOBGTQBAGBS-AWEZNQCLSA-N
XLogP2.29
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 75411044
1-(8-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-(pyridin-3-ylmethyl)methanamine
CID 162798405
methyl 4-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
CID 162907822
N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-ylmethyl)propan-2-amine
CID 162798528
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
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
1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methoxyphenyl)methyl]methanamine
CID 162994637
N-[(2-methoxy-3-pyridinyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine
CID 75411215
4-[[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]benzoic acid
CID 75411132
N-[4-[[(6-methoxy-3-pyridinyl)methylamino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl]acetamide
CID 162808898
1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine
CID 162797887
N-[(6-methoxy-2-pyridinyl)methyl]-1-(11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl)methanamine
CID 162797844

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine (CID 75411120) is 1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine is c1cncc(CNC[C@H]2COCc3nc4ccccc4n32)c1.
What is the InChIKey of 1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is VMTOOBGTQBAGBS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N4O/c1-2-6-16-15(5-1)20-17-12-22-11-14(21(16)17)10-19-9-13-4-3-7-18-8-13/h1-8,14,19H,9-12H2/t14-/m0/s1.
What are the key properties of 1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine?
1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 294.36 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 75411120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).