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

C42H47ClFN5O3 — CID 174184241

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

4-[2-[[1-[[(3aS,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 174184241) has the molecular formula C42H47ClFN5O3 and a molecular weight of 724.32 g/mol. Its IUPAC name is 4-[2-[[1-[[(3aS,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[1-[[(3aS,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 174184241
• Molecular Formula: C42H47ClFN5O3
• Molecular Weight: 724.32 g/mol
• Exact Mass: 723.34
• IUPAC Name: 4-[2-[[1-[[(3aS,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(C(C)C)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C[C@@]7(C)COC[C@]7(C)C6)CC5)nc4c3Cl)c12
• InChI: InChI=1S/C42H47ClFN5O3/c1-6-29-33(44)10-7-25-13-28(50)14-31(34(25)29)35-30(24(2)3)15-32-37(36(35)43)46-39(47-38(32)49-16-26-8-9-27(17-49)45-26)52-23-42(11-12-42)20-48-18-40(4)21-51-22-41(40,5)19-48/h1,7,10,13-15,24,26-27,45,50H,8-9,11-12,16-23H2,2-5H3/t26?,27?,40-,41-/m0/s1
• InChIKey: VBAZYLCKCUJYQW-KZXFVSNJSA-N
• XLogP: 7.51
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.32
LogP ≤ 5	7.51
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-[[(3aS,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[2-[[1-[[(3aS,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 174184241) is 4-[2-[[1-[[(3aS,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

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

The canonical SMILES for 4-[2-[[1-[[(3aS,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(C(C)C)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-[[(3aS,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is VBAZYLCKCUJYQW-KZXFVSNJSA-N. The full InChI is InChI=1S/C42H47ClFN5O3/c1-6-29-33(44)10-7-25-13-28(50)14-31(34(25)29)35-30(24(2)3)15-32-37(36(35)43)46-39(47-38(32)49-16-26-8-9-27(17-49)45-26)52-23-42(11-12-42)20-48-18-40(4)21-51-22-41(40,5)19-48/h1,7,10,13-15,24,26-27,45,50H,8-9,11-12,16-23H2,2-5H3/t26?,27?,40-,41-/m0/s1.

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

4-[2-[[1-[[(3aS,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 724.32 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[[(3aS,6aS)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174184241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).