2,2-dimethyl-1,3-dioxolane;5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C40H47F2N5O6 — CID 176663012

About 2,2-dimethyl-1,3-dioxolane;5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

2,2-dimethyl-1,3-dioxolane;5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 176663012) has the molecular formula C40H47F2N5O6 and a molecular weight of 731.84 g/mol. Its IUPAC name is 2,2-dimethyl-1,3-dioxolane;5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 2,2-dimethyl-1,3-dioxolane;5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 176663012
• Molecular Formula: C40H47F2N5O6
• Molecular Weight: 731.84 g/mol
• Exact Mass: 731.35
• IUPAC Name: 2,2-dimethyl-1,3-dioxolane;5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCCOCC5)nc(OCC56CCCC5N(C)CCC6)nc4c3F)c12.CC1(C)OCCO1
• InChI: InChI=1S/C35H37F2N5O4.C5H10O2/c1-4-23-25(36)10-9-21-18-22(43)19-24(27(21)23)30-29(37)31-28(33(38-30)44-3)32(42-14-7-16-45-17-15-42)40-34(39-31)46-20-35-11-5-8-26(35)41(2)13-6-12-35;1-5(2)6-3-4-7-5/h1,9-10,18-19,26,43H,5-8,11-17,20H2,2-3H3;3-4H2,1-2H3
• InChIKey: OEYBHDCYKBNODB-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 111.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.84
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
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 2,2-dimethyl-1,3-dioxolane;5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 2,2-dimethyl-1,3-dioxolane;5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 176663012) is 2,2-dimethyl-1,3-dioxolane;5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 2,2-dimethyl-1,3-dioxolane;5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 2,2-dimethyl-1,3-dioxolane;5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCCOCC5)nc(OCC56CCCC5N(C)CCC6)nc4c3F)c12.CC1(C)OCCO1.

What is the InChIKey of 2,2-dimethyl-1,3-dioxolane;5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is OEYBHDCYKBNODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N5O4.C5H10O2/c1-4-23-25(36)10-9-21-18-22(43)19-24(27(21)23)30-29(37)31-28(33(38-30)44-3)32(42-14-7-16-45-17-15-42)40-34(39-31)46-20-35-11-5-8-26(35)41(2)13-6-12-35;1-5(2)6-3-4-7-5/h1,9-10,18-19,26,43H,5-8,11-17,20H2,2-3H3;3-4H2,1-2H3.

What are the key properties of 2,2-dimethyl-1,3-dioxolane;5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

2,2-dimethyl-1,3-dioxolane;5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 731.84 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-1,3-dioxolane;5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 176663012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).