4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-7-yl]naphthalen-2-ol

C34H37ClFN5O2 — CID 165123850

About 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 165123850) has the molecular formula C34H37ClFN5O2 and a molecular weight of 602.15 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 165123850
• Molecular Formula: C34H37ClFN5O2
• Molecular Weight: 602.15 g/mol
• Exact Mass: 601.26
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-7-yl]naphthalen-2-ol
• SMILES: CN1CCCC2(COc3nc(N4CC5CCC(C4)N5)c4cc(Cl)c(-c5cc(O)cc6ccccc56)c(F)c4n3)CCCC12
• InChI: InChI=1S/C34H37ClFN5O2/c1-40-13-5-12-34(11-4-8-28(34)40)19-43-33-38-31-26(32(39-33)41-17-21-9-10-22(18-41)37-21)16-27(35)29(30(31)36)25-15-23(42)14-20-6-2-3-7-24(20)25/h2-3,6-7,14-16,21-22,28,37,42H,4-5,8-13,17-19H2,1H3
• InChIKey: RRUGMGPXABIABE-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.15
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-7-yl]naphthalen-2-ol (CID 165123850) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-7-yl]naphthalen-2-ol is CN1CCCC2(COc3nc(N4CC5CCC(C4)N5)c4cc(Cl)c(-c5cc(O)cc6ccccc56)c(F)c4n3)CCCC12.

What is the InChIKey of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is RRUGMGPXABIABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClFN5O2/c1-40-13-5-12-34(11-4-8-28(34)40)19-43-33-38-31-26(32(39-33)41-17-21-9-10-22(18-41)37-21)16-27(35)29(30(31)36)25-15-23(42)14-20-6-2-3-7-24(20)25/h2-3,6-7,14-16,21-22,28,37,42H,4-5,8-13,17-19H2,1H3.

What are the key properties of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 602.15 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 165123850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).