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

C21H20N4O — CID 75411118

IUPAC1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(quinolin-3-ylmethyl)methanamine
SMILESc1ccc2ncc(CNC[C@H]3COCc4nc5ccccc5n43)cc2c1
InChIInChI=1S/C21H20N4O/c1-2-6-18-16(5-1)9-15(11-23-18)10-22-12-17-13-26-14-21-24-19-7-3-4-8-20(19)25(17)21/h1-9,11,17,22H,10,12-14H2/t17-/m0/s1
InChIKeyHQDSKNMUHCZHSO-KRWDZBQOSA-N
MW344.42 g/mol
LogP3.45
Rot. Bonds4

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

1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(quinolin-3-ylmethyl)methanamine (PubChem CID 75411118) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(quinolin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(quinolin-3-ylmethyl)methanamine
PubChem CID75411118
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(quinolin-3-ylmethyl)methanamine
SMILESc1ccc2ncc(CNC[C@H]3COCc4nc5ccccc5n43)cc2c1
InChIInChI=1S/C21H20N4O/c1-2-6-18-16(5-1)9-15(11-23-18)10-22-12-17-13-26-14-21-24-19-7-3-4-8-20(19)25(17)21/h1-9,11,17,22H,10,12-14H2/t17-/m0/s1
InChIKeyHQDSKNMUHCZHSO-KRWDZBQOSA-N
XLogP3.45
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(quinolin-3-ylmethyl)methanamine?
The IUPAC name of 1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(quinolin-3-ylmethyl)methanamine (CID 75411118) is 1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(quinolin-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-(quinolin-3-ylmethyl)methanamine?
The canonical SMILES for 1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(quinolin-3-ylmethyl)methanamine is c1ccc2ncc(CNC[C@H]3COCc4nc5ccccc5n43)cc2c1.
What is the InChIKey of 1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(quinolin-3-ylmethyl)methanamine?
The InChIKey is HQDSKNMUHCZHSO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N4O/c1-2-6-18-16(5-1)9-15(11-23-18)10-22-12-17-13-26-14-21-24-19-7-3-4-8-20(19)25(17)21/h1-9,11,17,22H,10,12-14H2/t17-/m0/s1.
What are the key properties of 1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(quinolin-3-ylmethyl)methanamine?
1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(quinolin-3-ylmethyl)methanamine has a molecular weight of 344.42 g/mol, XLogP of 3.45, 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-(quinolin-3-ylmethyl)methanamine is sourced from PubChem (CID 75411118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).