4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C40H36ClF2N5O2 — CID 174185253

About 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 174185253) has the molecular formula C40H36ClF2N5O2 and a molecular weight of 692.21 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 174185253
• Molecular Formula: C40H36ClF2N5O2
• Molecular Weight: 692.21 g/mol
• Exact Mass: 691.25
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCc7ccccc7C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C40H36ClF2N5O2/c1-2-29-33(42)10-7-24-15-28(49)16-30(34(24)29)35-32(41)17-31-37(36(35)43)45-39(46-38(31)48-19-26-8-9-27(20-48)44-26)50-22-40(12-13-40)21-47-14-11-23-5-3-4-6-25(23)18-47/h1,3-7,10,15-17,26-27,44,49H,8-9,11-14,18-22H2
• InChIKey: RCQSVVAZKKXLPX-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.21
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 174185253) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCc7ccccc7C6)CC5)nc4c3F)c12.

What is the InChIKey of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is RCQSVVAZKKXLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36ClF2N5O2/c1-2-29-33(42)10-7-24-15-28(49)16-30(34(24)29)35-32(41)17-31-37(36(35)43)45-39(46-38(31)48-19-26-8-9-27(20-48)44-26)50-22-40(12-13-40)21-47-14-11-23-5-3-4-6-25(23)18-47/h1,3-7,10,15-17,26-27,44,49H,8-9,11-14,18-22H2.

What are the key properties of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 692.21 g/mol, XLogP of 7.23, 7 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)-2-[[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174185253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).