7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(4,5,6,7-tetrahydro-1H-indazol-5-yloxy)pyrido[4,3-d]pyrimidine

C30H27ClFN7O — CID 164521869

About 7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(4,5,6,7-tetrahydro-1H-indazol-5-yloxy)pyrido[4,3-d]pyrimidine

7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(4,5,6,7-tetrahydro-1H-indazol-5-yloxy)pyrido[4,3-d]pyrimidine (PubChem CID 164521869) has the molecular formula C30H27ClFN7O and a molecular weight of 556.05 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(4,5,6,7-tetrahydro-1H-indazol-5-yloxy)pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(4,5,6,7-tetrahydro-1H-indazol-5-yloxy)pyrido[4,3-d]pyrimidine
• PubChem CID: 164521869
• Molecular Formula: C30H27ClFN7O
• Molecular Weight: 556.05 g/mol
• Exact Mass: 555.19
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(4,5,6,7-tetrahydro-1H-indazol-5-yloxy)pyrido[4,3-d]pyrimidine
• SMILES: Fc1c(-c2cccc3cccc(Cl)c23)ncc2c(N3C[C@H]4CC[C@@H](C3)N4)nc(OC3CCc4[nH]ncc4C3)nc12
• InChI: InChI=1S/C30H27ClFN7O/c31-23-6-2-4-16-3-1-5-21(25(16)23)27-26(32)28-22(13-33-27)29(39-14-18-7-8-19(15-39)35-18)37-30(36-28)40-20-9-10-24-17(11-20)12-34-38-24/h1-6,12-13,18-20,35H,7-11,14-15H2,(H,34,38)/t18-,19+,20?
• InChIKey: QQVYMICEQDRKFF-YOFSQIOKSA-N
• XLogP: 5.24
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.05
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(4,5,6,7-tetrahydro-1H-indazol-5-yloxy)pyrido[4,3-d]pyrimidine?

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(4,5,6,7-tetrahydro-1H-indazol-5-yloxy)pyrido[4,3-d]pyrimidine (CID 164521869) is 7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(4,5,6,7-tetrahydro-1H-indazol-5-yloxy)pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(4,5,6,7-tetrahydro-1H-indazol-5-yloxy)pyrido[4,3-d]pyrimidine?

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(4,5,6,7-tetrahydro-1H-indazol-5-yloxy)pyrido[4,3-d]pyrimidine is Fc1c(-c2cccc3cccc(Cl)c23)ncc2c(N3C[C@H]4CC[C@@H](C3)N4)nc(OC3CCc4[nH]ncc4C3)nc12.

What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(4,5,6,7-tetrahydro-1H-indazol-5-yloxy)pyrido[4,3-d]pyrimidine?

The InChIKey is QQVYMICEQDRKFF-YOFSQIOKSA-N. The full InChI is InChI=1S/C30H27ClFN7O/c31-23-6-2-4-16-3-1-5-21(25(16)23)27-26(32)28-22(13-33-27)29(39-14-18-7-8-19(15-39)35-18)37-30(36-28)40-20-9-10-24-17(11-20)12-34-38-24/h1-6,12-13,18-20,35H,7-11,14-15H2,(H,34,38)/t18-,19+,20?.

What are the key properties of 7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(4,5,6,7-tetrahydro-1H-indazol-5-yloxy)pyrido[4,3-d]pyrimidine?

7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(4,5,6,7-tetrahydro-1H-indazol-5-yloxy)pyrido[4,3-d]pyrimidine has a molecular weight of 556.05 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(4,5,6,7-tetrahydro-1H-indazol-5-yloxy)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 164521869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).