4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-3-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropoxy]quinazolin-7-yl]naphthalen-2-ol

C36H41ClFN5O3 — CID 170112006

About 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-3-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropoxy]quinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-3-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropoxy]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 170112006) has the molecular formula C36H41ClFN5O3 and a molecular weight of 646.21 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-3-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropoxy]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-[(2R)-3-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropoxy]quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 170112006
• Molecular Formula: C36H41ClFN5O3
• Molecular Weight: 646.21 g/mol
• Exact Mass: 645.29
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-3-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropoxy]quinazolin-7-yl]naphthalen-2-ol
• SMILES: COC1C[C@H]2CC[C@@H](C1)N2C[C@@H](C)COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C36H41ClFN5O3/c1-20(16-43-24-9-10-25(43)13-27(12-24)45-2)19-46-36-40-34-30(35(41-36)42-17-22-7-8-23(18-42)39-22)15-31(37)32(33(34)38)29-14-26(44)11-21-5-3-4-6-28(21)29/h3-6,11,14-15,20,22-25,27,39,44H,7-10,12-13,16-19H2,1-2H3/t20-,22?,23?,24-,25+,27?/m1/s1
• InChIKey: SGTNYTAVAWPJMO-HVBRCKQSSA-N
• XLogP: 6.55
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.21
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(2R)-3-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropoxy]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-[(2R)-3-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropoxy]quinazolin-7-yl]naphthalen-2-ol (CID 170112006) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-3-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropoxy]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-[(2R)-3-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropoxy]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-[(2R)-3-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropoxy]quinazolin-7-yl]naphthalen-2-ol is COC1C[C@H]2CC[C@@H](C1)N2C[C@@H](C)COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-3-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropoxy]quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is SGTNYTAVAWPJMO-HVBRCKQSSA-N. The full InChI is InChI=1S/C36H41ClFN5O3/c1-20(16-43-24-9-10-25(43)13-27(12-24)45-2)19-46-36-40-34-30(35(41-36)42-17-22-7-8-23(18-42)39-22)15-31(37)32(33(34)38)29-14-26(44)11-21-5-3-4-6-28(21)29/h3-6,11,14-15,20,22-25,27,39,44H,7-10,12-13,16-19H2,1-2H3/t20-,22?,23?,24-,25+,27?/m1/s1.

What are the key properties of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-3-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropoxy]quinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-3-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropoxy]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 646.21 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(2R)-3-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropoxy]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170112006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).