4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-methylpiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]naphthalen-2-ol

C35H40FN5O2 — CID 167168745

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-methylpiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]naphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-methylpiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 167168745) has the molecular formula C35H40FN5O2 and a molecular weight of 581.74 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-methylpiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-methylpiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 167168745
• Molecular Formula: C35H40FN5O2
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.32
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-methylpiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]naphthalen-2-ol
• SMILES: CC1CCCN(CC2(COc3nc(N4CC5CCC(C4)N5)c4ccc(-c5cc(O)cc6ccccc56)c(F)c4n3)CC2)C1
• InChI: InChI=1S/C35H40FN5O2/c1-22-5-4-14-40(17-22)20-35(12-13-35)21-43-34-38-32-29(33(39-34)41-18-24-8-9-25(19-41)37-24)11-10-28(31(32)36)30-16-26(42)15-23-6-2-3-7-27(23)30/h2-3,6-7,10-11,15-16,22,24-25,37,42H,4-5,8-9,12-14,17-21H2,1H3
• InChIKey: LVSGDQYTPBYTOR-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-methylpiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-methylpiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]naphthalen-2-ol (CID 167168745) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-methylpiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-methylpiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-methylpiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]naphthalen-2-ol is CC1CCCN(CC2(COc3nc(N4CC5CCC(C4)N5)c4ccc(-c5cc(O)cc6ccccc56)c(F)c4n3)CC2)C1.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-methylpiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is LVSGDQYTPBYTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN5O2/c1-22-5-4-14-40(17-22)20-35(12-13-35)21-43-34-38-32-29(33(39-34)41-18-24-8-9-25(19-41)37-24)11-10-28(31(32)36)30-16-26(42)15-23-6-2-3-7-27(23)30/h2-3,6-7,10-11,15-16,22,24-25,37,42H,4-5,8-9,12-14,17-21H2,1H3.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-methylpiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-methylpiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 581.74 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-methylpiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 167168745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).