[3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]-cyclopropylmethanone

C43H48F2N6O6 — CID 176753983

About [3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]-cyclopropylmethanone

[3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]-cyclopropylmethanone (PubChem CID 176753983) has the molecular formula C43H48F2N6O6 and a molecular weight of 782.89 g/mol. Its IUPAC name is [3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]-cyclopropylmethanone.

Molecular Properties

• Compound Name: [3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]-cyclopropylmethanone
• PubChem CID: 176753983
• Molecular Formula: C43H48F2N6O6
• Molecular Weight: 782.89 g/mol
• Exact Mass: 782.36
• IUPAC Name: [3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]-cyclopropylmethanone
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCOCC(C)(O)C5)nc(OCC56CCCC5N(CC5CN(C(=O)C7CC7)C5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C43H48F2N6O6/c1-4-29-31(44)11-10-27-17-28(52)18-30(33(27)29)36-35(45)37-34(39(46-36)55-3)38(50-15-16-56-23-42(2,54)22-50)48-41(47-37)57-24-43-12-5-7-32(43)49(14-6-13-43)19-25-20-51(21-25)40(53)26-8-9-26/h1,10-11,17-18,25-26,32,52,54H,5-9,12-16,19-24H2,2-3H3
• InChIKey: NJBIXHVCCAHQCY-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 133.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.89
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]-cyclopropylmethanone?

The IUPAC name of [3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]-cyclopropylmethanone (CID 176753983) is [3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]-cyclopropylmethanone.

What is the SMILES notation for [3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]-cyclopropylmethanone?

The canonical SMILES for [3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]-cyclopropylmethanone is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCOCC(C)(O)C5)nc(OCC56CCCC5N(CC5CN(C(=O)C7CC7)C5)CCC6)nc4c3F)c12.

What is the InChIKey of [3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]-cyclopropylmethanone?

The InChIKey is NJBIXHVCCAHQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F2N6O6/c1-4-29-31(44)11-10-27-17-28(52)18-30(33(27)29)36-35(45)37-34(39(46-36)55-3)38(50-15-16-56-23-42(2,54)22-50)48-41(47-37)57-24-43-12-5-7-32(43)49(14-6-13-43)19-25-20-51(21-25)40(53)26-8-9-26/h1,10-11,17-18,25-26,32,52,54H,5-9,12-16,19-24H2,2-3H3.

What are the key properties of [3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]-cyclopropylmethanone?

[3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]-cyclopropylmethanone has a molecular weight of 782.89 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 176753983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).