(4S)-7-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole

C26H25N5O2 — CID 122622035

IUPAC(4S)-7-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole
SMILESc1ccc([C@H]2COCc3nc4ccc(-c5cnc(N6CCC7(COC7)C6)nc5)cc4n32)cc1
InChIInChI=1S/C26H25N5O2/c1-2-4-18(5-3-1)23-13-32-14-24-29-21-7-6-19(10-22(21)31(23)24)20-11-27-25(28-12-20)30-9-8-26(15-30)16-33-17-26/h1-7,10-12,23H,8-9,13-17H2/t23-/m1/s1
InChIKeyFDYUYHZUBITQGE-HSZRJFAPSA-N
MW439.52 g/mol
LogP3.84
Rot. Bonds3

About (4S)-7-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole

(4S)-7-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole (PubChem CID 122622035) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is (4S)-7-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole.

Molecular Properties

Compound Name(4S)-7-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole
PubChem CID122622035
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name(4S)-7-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole
SMILESc1ccc([C@H]2COCc3nc4ccc(-c5cnc(N6CCC7(COC7)C6)nc5)cc4n32)cc1
InChIInChI=1S/C26H25N5O2/c1-2-4-18(5-3-1)23-13-32-14-24-29-21-7-6-19(10-22(21)31(23)24)20-11-27-25(28-12-20)30-9-8-26(15-30)16-33-17-26/h1-7,10-12,23H,8-9,13-17H2/t23-/m1/s1
InChIKeyFDYUYHZUBITQGE-HSZRJFAPSA-N
XLogP3.84
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4S)-7-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole?
The IUPAC name of (4S)-7-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole (CID 122622035) is (4S)-7-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole.
What is the SMILES notation for (4S)-7-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole?
The canonical SMILES for (4S)-7-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole is c1ccc([C@H]2COCc3nc4ccc(-c5cnc(N6CCC7(COC7)C6)nc5)cc4n32)cc1.
What is the InChIKey of (4S)-7-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole?
The InChIKey is FDYUYHZUBITQGE-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-2-4-18(5-3-1)23-13-32-14-24-29-21-7-6-19(10-22(21)31(23)24)20-11-27-25(28-12-20)30-9-8-26(15-30)16-33-17-26/h1-7,10-12,23H,8-9,13-17H2/t23-/m1/s1.
What are the key properties of (4S)-7-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole?
(4S)-7-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole has a molecular weight of 439.52 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole is sourced from PubChem (CID 122622035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).