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(4S)-7-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole

C24H23N5O2 — CID 122621753

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(4S)-7-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole
SMILESc1ccc([C@H]2COCc3nc4ccc(-c5cnc(N6CCOCC6)nc5)cc4n32)cc1
InChIInChI=1S/C24H23N5O2/c1-2-4-17(5-3-1)22-15-31-16-23-27-20-7-6-18(12-21(20)29(22)23)19-13-25-24(26-14-19)28-8-10-30-11-9-28/h1-7,12-14,22H,8-11,15-16H2/t22-/m1/s1
InChIKeyUMQWCMBCIJUFTF-JOCHJYFZSA-N
MW413.48 g/mol
LogP3.45
Rot. Bonds3

About (4S)-7-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole

(4S)-7-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole (PubChem CID 122621753) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is (4S)-7-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole.

Molecular Properties

Compound Name(4S)-7-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole
PubChem CID122621753
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name(4S)-7-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole
SMILESc1ccc([C@H]2COCc3nc4ccc(-c5cnc(N6CCOCC6)nc5)cc4n32)cc1
InChIInChI=1S/C24H23N5O2/c1-2-4-17(5-3-1)22-15-31-16-23-27-20-7-6-18(12-21(20)29(22)23)19-13-25-24(26-14-19)28-8-10-30-11-9-28/h1-7,12-14,22H,8-11,15-16H2/t22-/m1/s1
InChIKeyUMQWCMBCIJUFTF-JOCHJYFZSA-N
XLogP3.45
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole?
The IUPAC name of (4S)-7-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole (CID 122621753) is (4S)-7-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole.
What is the SMILES notation for (4S)-7-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole?
The canonical SMILES for (4S)-7-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole is c1ccc([C@H]2COCc3nc4ccc(-c5cnc(N6CCOCC6)nc5)cc4n32)cc1.
What is the InChIKey of (4S)-7-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole?
The InChIKey is UMQWCMBCIJUFTF-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-2-4-17(5-3-1)22-15-31-16-23-27-20-7-6-18(12-21(20)29(22)23)19-13-25-24(26-14-19)28-8-10-30-11-9-28/h1-7,12-14,22H,8-11,15-16H2/t22-/m1/s1.
What are the key properties of (4S)-7-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole?
(4S)-7-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole has a molecular weight of 413.48 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole is sourced from PubChem (CID 122621753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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