3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol

C25H26ClF2N5O2 — CID 163223188

About 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol

3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol (PubChem CID 163223188) has the molecular formula C25H26ClF2N5O2 and a molecular weight of 501.97 g/mol. Its IUPAC name is 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol.

Molecular Properties

• Compound Name: 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol
• PubChem CID: 163223188
• Molecular Formula: C25H26ClF2N5O2
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.17
• IUPAC Name: 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol
• SMILES: COc1nc2c(c(N3CC4CC(O)(C(F)F)C(C3)N4)n1)CCN(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C25H26ClF2N5O2/c1-35-24-30-18-12-32(19-7-3-5-14-4-2-6-17(26)21(14)19)9-8-16(18)22(31-24)33-11-15-10-25(34,23(27)28)20(13-33)29-15/h2-7,15,20,23,29,34H,8-13H2,1H3
• InChIKey: UNEMPGMDJVAKQE-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol?

The IUPAC name of 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol (CID 163223188) is 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol.

What is the SMILES notation for 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol?

The canonical SMILES for 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol is COc1nc2c(c(N3CC4CC(O)(C(F)F)C(C3)N4)n1)CCN(c1cccc3cccc(Cl)c13)C2.

What is the InChIKey of 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol?

The InChIKey is UNEMPGMDJVAKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N5O2/c1-35-24-30-18-12-32(19-7-3-5-14-4-2-6-17(26)21(14)19)9-8-16(18)22(31-24)33-11-15-10-25(34,23(27)28)20(13-33)29-15/h2-7,15,20,23,29,34H,8-13H2,1H3.

What are the key properties of 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol?

3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol has a molecular weight of 501.97 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol is sourced from PubChem (CID 163223188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).