1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine

C23H22FN5O — CID 75410832

IUPAC1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine
SMILESFc1ccc2c(c1)nc1n2[C@@H](CN(Cc2ccccn2)Cc2ccccn2)COC1
InChIInChI=1S/C23H22FN5O/c24-17-7-8-22-21(11-17)27-23-16-30-15-20(29(22)23)14-28(12-18-5-1-3-9-25-18)13-19-6-2-4-10-26-19/h1-11,20H,12-16H2/t20-/m0/s1
InChIKeySPCSDECAZMZUDG-FQEVSTJZSA-N
MW403.46 g/mol
LogP3.74
Rot. Bonds6

About 1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine

1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine (PubChem CID 75410832) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine
PubChem CID75410832
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine
SMILESFc1ccc2c(c1)nc1n2[C@@H](CN(Cc2ccccn2)Cc2ccccn2)COC1
InChIInChI=1S/C23H22FN5O/c24-17-7-8-22-21(11-17)27-23-16-30-15-20(29(22)23)14-28(12-18-5-1-3-9-25-18)13-19-6-2-4-10-26-19/h1-11,20H,12-16H2/t20-/m0/s1
InChIKeySPCSDECAZMZUDG-FQEVSTJZSA-N
XLogP3.74
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine (CID 75410832) is 1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine is Fc1ccc2c(c1)nc1n2[C@@H](CN(Cc2ccccn2)Cc2ccccn2)COC1.
What is the InChIKey of 1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The InChIKey is SPCSDECAZMZUDG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22FN5O/c24-17-7-8-22-21(11-17)27-23-16-30-15-20(29(22)23)14-28(12-18-5-1-3-9-25-18)13-19-6-2-4-10-26-19/h1-11,20H,12-16H2/t20-/m0/s1.
What are the key properties of 1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine has a molecular weight of 403.46 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 75410832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).