4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C39H52FN7O6S — CID 176662541

About 4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 176662541) has the molecular formula C39H52FN7O6S and a molecular weight of 765.95 g/mol. Its IUPAC name is 4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 176662541
• Molecular Formula: C39H52FN7O6S
• Molecular Weight: 765.95 g/mol
• Exact Mass: 765.37
• IUPAC Name: 4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: [H]/N=C/c1c(N)cc(C)c(C)c1-c1nc(OC)c2c(N3CCOCC(C)(O)C3)nc(OCC34CCCC3N(C3CC5CS(=O)(=O)CC5C3)CCC4)nc2c1F
• InChI: InChI=1S/C39H52FN7O6S/c1-22-13-28(42)27(16-41)30(23(22)2)33-32(40)34-31(36(43-33)51-4)35(46-11-12-52-20-38(3,48)19-46)45-37(44-34)53-21-39-8-5-7-29(39)47(10-6-9-39)26-14-24-17-54(49,50)18-25(24)15-26/h13,16,24-26,29,41,48H,5-12,14-15,17-21,42H2,1-4H3/b41-16+
• InChIKey: RLGVJNDZUSNCKD-RHCMASHESA-N
• XLogP: 4.46
• TPSA: 177.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.95
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of 4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 176662541) is 4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for 4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for 4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is [H]/N=C/c1c(N)cc(C)c(C)c1-c1nc(OC)c2c(N3CCOCC(C)(O)C3)nc(OCC34CCCC3N(C3CC5CS(=O)(=O)CC5C3)CCC4)nc2c1F.

What is the InChIKey of 4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is RLGVJNDZUSNCKD-RHCMASHESA-N. The full InChI is InChI=1S/C39H52FN7O6S/c1-22-13-28(42)27(16-41)30(23(22)2)33-32(40)34-31(36(43-33)51-4)35(46-11-12-52-20-38(3,48)19-46)45-37(44-34)53-21-39-8-5-7-29(39)47(10-6-9-39)26-14-24-17-54(49,50)18-25(24)15-26/h13,16,24-26,29,41,48H,5-12,14-15,17-21,42H2,1-4H3/b41-16+.

What are the key properties of 4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 765.95 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 176662541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).