4-[2-[[1-[[(3aR,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C39H40Cl2FN5O3 — CID 174185096

About 4-[2-[[1-[[(3aR,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[2-[[1-[[(3aR,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 174185096) has the molecular formula C39H40Cl2FN5O3 and a molecular weight of 716.69 g/mol. Its IUPAC name is 4-[2-[[1-[[(3aR,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[1-[[(3aR,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 174185096
• Molecular Formula: C39H40Cl2FN5O3
• Molecular Weight: 716.69 g/mol
• Exact Mass: 715.25
• IUPAC Name: 4-[2-[[1-[[(3aR,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C[C@]7(C)COC[C@]7(C)C6)CC5)nc4c3Cl)c12
• InChI: InChI=1S/C39H40Cl2FN5O3/c1-4-26-30(42)8-5-22-11-25(48)12-27(31(22)26)32-29(40)13-28-34(33(32)41)44-36(45-35(28)47-14-23-6-7-24(15-47)43-23)50-21-39(9-10-39)18-46-16-37(2)19-49-20-38(37,3)17-46/h1,5,8,11-13,23-24,43,48H,6-7,9-10,14-21H2,2-3H3/t23?,24?,37-,38+
• InChIKey: JLCAOHVNUNSEAG-BVXNWQCNSA-N
• XLogP: 7.04
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.69
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[[(3aR,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[2-[[1-[[(3aR,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 174185096) is 4-[2-[[1-[[(3aR,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[2-[[1-[[(3aR,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[2-[[1-[[(3aR,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C[C@]7(C)COC[C@]7(C)C6)CC5)nc4c3Cl)c12.

What is the InChIKey of 4-[2-[[1-[[(3aR,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is JLCAOHVNUNSEAG-BVXNWQCNSA-N. The full InChI is InChI=1S/C39H40Cl2FN5O3/c1-4-26-30(42)8-5-22-11-25(48)12-27(31(22)26)32-29(40)13-28-34(33(32)41)44-36(45-35(28)47-14-23-6-7-24(15-47)43-23)50-21-39(9-10-39)18-46-16-37(2)19-49-20-38(37,3)17-46/h1,5,8,11-13,23-24,43,48H,6-7,9-10,14-21H2,2-3H3/t23?,24?,37-,38+.

What are the key properties of 4-[2-[[1-[[(3aR,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[2-[[1-[[(3aR,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 716.69 g/mol, XLogP of 7.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[[(3aR,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174185096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).