(1S,2S,3S,14R)-9-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methylamino]-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one

C30H35F5N6O3 — CID 177333639

About (1S,2S,3S,14R)-9-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methylamino]-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one

(1S,2S,3S,14R)-9-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methylamino]-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one (PubChem CID 177333639) has the molecular formula C30H35F5N6O3 and a molecular weight of 622.64 g/mol. Its IUPAC name is (1S,2S,3S,14R)-9-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methylamino]-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one.

Molecular Properties

• Compound Name: (1S,2S,3S,14R)-9-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methylamino]-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
• PubChem CID: 177333639
• Molecular Formula: C30H35F5N6O3
• Molecular Weight: 622.64 g/mol
• Exact Mass: 622.27
• IUPAC Name: (1S,2S,3S,14R)-9-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methylamino]-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
• SMILES: Cc1c(F)c(N)cc(-c2nc3c(c(NC[C@H]4CC[C@@H]5COCCN45)c2F)C(=O)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C30H35F5N6O3/c1-13-22(30(33,34)35)18(9-19(36)23(13)31)25-24(32)26(37-10-16-4-5-17-12-43-8-7-40(16)17)21-28(39-25)44-14(2)27-20-6-3-15(38-20)11-41(27)29(21)42/h9,14-17,20,27,38H,3-8,10-12,36H2,1-2H3,(H,37,39)/t14-,15+,16+,17+,20-,27+/m0/s1
• InChIKey: ATLDANMQGYQSJZ-UPAIRDIWSA-N
• XLogP: 3.94
• TPSA: 104.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.64
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,14R)-9-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methylamino]-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?

The IUPAC name of (1S,2S,3S,14R)-9-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methylamino]-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one (CID 177333639) is (1S,2S,3S,14R)-9-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methylamino]-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one.

What is the SMILES notation for (1S,2S,3S,14R)-9-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methylamino]-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?

The canonical SMILES for (1S,2S,3S,14R)-9-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methylamino]-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one is Cc1c(F)c(N)cc(-c2nc3c(c(NC[C@H]4CC[C@@H]5COCCN45)c2F)C(=O)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F.

What is the InChIKey of (1S,2S,3S,14R)-9-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methylamino]-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?

The InChIKey is ATLDANMQGYQSJZ-UPAIRDIWSA-N. The full InChI is InChI=1S/C30H35F5N6O3/c1-13-22(30(33,34)35)18(9-19(36)23(13)31)25-24(32)26(37-10-16-4-5-17-12-43-8-7-40(16)17)21-28(39-25)44-14(2)27-20-6-3-15(38-20)11-41(27)29(21)42/h9,14-17,20,27,38H,3-8,10-12,36H2,1-2H3,(H,37,39)/t14-,15+,16+,17+,20-,27+/m0/s1.

What are the key properties of (1S,2S,3S,14R)-9-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methylamino]-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?

(1S,2S,3S,14R)-9-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methylamino]-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one has a molecular weight of 622.64 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,14R)-9-[[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methylamino]-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one is sourced from PubChem (CID 177333639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).