(11R)-17-[5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-methylspiro[1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraene-8,1'-cyclopropane]-9-one

C36H45N7O4 — CID 171462372

About (11R)-17-[5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-methylspiro[1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraene-8,1'-cyclopropane]-9-one

(11R)-17-[5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-methylspiro[1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraene-8,1'-cyclopropane]-9-one (PubChem CID 171462372) has the molecular formula C36H45N7O4 and a molecular weight of 639.80 g/mol. Its IUPAC name is (11R)-17-[5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-methylspiro[1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraene-8,1'-cyclopropane]-9-one.

Molecular Properties

• Compound Name: (11R)-17-[5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-methylspiro[1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraene-8,1'-cyclopropane]-9-one
• PubChem CID: 171462372
• Molecular Formula: C36H45N7O4
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.35
• IUPAC Name: (11R)-17-[5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-methylspiro[1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraene-8,1'-cyclopropane]-9-one
• SMILES: COc1cc(C(=O)N2CC[C@H]3OCCN[C@H]3C2)cc2nc(-c3cc4ccc5nc4n3CCCCCCC3(CC3)C(=O)N[C@@H]5C)n(C)c12
• InChI: InChI=1S/C36H45N7O4/c1-22-25-9-8-23-19-28(43(32(23)39-25)15-7-5-4-6-11-36(12-13-36)35(45)38-22)33-40-26-18-24(20-30(46-3)31(26)41(33)2)34(44)42-16-10-29-27(21-42)37-14-17-47-29/h8-9,18-20,22,27,29,37H,4-7,10-17,21H2,1-3H3,(H,38,45)/t22-,27+,29-/m1/s1
• InChIKey: FQBMVGPXQLGAGX-KBKXWFDOSA-N
• XLogP: 4.72
• TPSA: 115.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.80
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11R)-17-[5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-methylspiro[1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraene-8,1'-cyclopropane]-9-one?

The IUPAC name of (11R)-17-[5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-methylspiro[1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraene-8,1'-cyclopropane]-9-one (CID 171462372) is (11R)-17-[5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-methylspiro[1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraene-8,1'-cyclopropane]-9-one.

What is the SMILES notation for (11R)-17-[5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-methylspiro[1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraene-8,1'-cyclopropane]-9-one?

The canonical SMILES for (11R)-17-[5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-methylspiro[1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraene-8,1'-cyclopropane]-9-one is COc1cc(C(=O)N2CC[C@H]3OCCN[C@H]3C2)cc2nc(-c3cc4ccc5nc4n3CCCCCCC3(CC3)C(=O)N[C@@H]5C)n(C)c12.

What is the InChIKey of (11R)-17-[5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-methylspiro[1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraene-8,1'-cyclopropane]-9-one?

The InChIKey is FQBMVGPXQLGAGX-KBKXWFDOSA-N. The full InChI is InChI=1S/C36H45N7O4/c1-22-25-9-8-23-19-28(43(32(23)39-25)15-7-5-4-6-11-36(12-13-36)35(45)38-22)33-40-26-18-24(20-30(46-3)31(26)41(33)2)34(44)42-16-10-29-27(21-42)37-14-17-47-29/h8-9,18-20,22,27,29,37H,4-7,10-17,21H2,1-3H3,(H,38,45)/t22-,27+,29-/m1/s1.

What are the key properties of (11R)-17-[5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-methylspiro[1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraene-8,1'-cyclopropane]-9-one?

(11R)-17-[5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-methylspiro[1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraene-8,1'-cyclopropane]-9-one has a molecular weight of 639.80 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-17-[5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-methylspiro[1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraene-8,1'-cyclopropane]-9-one is sourced from PubChem (CID 171462372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).