1-[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine

C18H20N4O2 — CID 75411044

IUPAC1-[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine
SMILESCOc1ccc2nc3n(c2c1)[C@@H](CNCc1cccnc1)COC3
InChIInChI=1S/C18H20N4O2/c1-23-15-4-5-16-17(7-15)22-14(11-24-12-18(22)21-16)10-20-9-13-3-2-6-19-8-13/h2-8,14,20H,9-12H2,1H3/t14-/m0/s1
InChIKeyKTQPEVOTYXFPGD-AWEZNQCLSA-N
MW324.38 g/mol
LogP2.30
Rot. Bonds5

About 1-[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine

1-[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 75411044) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine
PubChem CID75411044
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name1-[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine
SMILESCOc1ccc2nc3n(c2c1)[C@@H](CNCc1cccnc1)COC3
InChIInChI=1S/C18H20N4O2/c1-23-15-4-5-16-17(7-15)22-14(11-24-12-18(22)21-16)10-20-9-13-3-2-6-19-8-13/h2-8,14,20H,9-12H2,1H3/t14-/m0/s1
InChIKeyKTQPEVOTYXFPGD-AWEZNQCLSA-N
XLogP2.30
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine (CID 75411044) is 1-[(4S)-7-methoxy-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)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine is COc1ccc2nc3n(c2c1)[C@@H](CNCc1cccnc1)COC3.
What is the InChIKey of 1-[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is KTQPEVOTYXFPGD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-23-15-4-5-16-17(7-15)22-14(11-24-12-18(22)21-16)10-20-9-13-3-2-6-19-8-13/h2-8,14,20H,9-12H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine?
1-[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 324.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 75411044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).