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

C40H44FN5O3 — CID 174185083

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

4-[2-[[1-[[(3aS,6aR)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 174185083) has the molecular formula C40H44FN5O3 and a molecular weight of 661.82 g/mol. Its IUPAC name is 4-[2-[[1-[[(3aS,6aR)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[1-[[(3aS,6aR)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 174185083
• Molecular Formula: C40H44FN5O3
• Molecular Weight: 661.82 g/mol
• Exact Mass: 661.34
• IUPAC Name: 4-[2-[[1-[[(3aS,6aR)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OCC5(CN6C[C@]7(C)COC[C@]7(C)C6)CC5)nc(N5CC6CCC(C5)N6)c4cc3C)c12
• InChI: InChI=1S/C40H44FN5O3/c1-5-29-33(41)9-6-25-13-28(47)14-31(35(25)29)30-15-34-32(12-24(30)2)36(46-16-26-7-8-27(17-46)42-26)44-37(43-34)49-23-40(10-11-40)20-45-18-38(3)21-48-22-39(38,4)19-45/h1,6,9,12-15,26-27,42,47H,7-8,10-11,16-23H2,2-4H3/t26?,27?,38-,39+
• InChIKey: UBKRKJHUJKKCQZ-JFLBSNQCSA-N
• XLogP: 6.04
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.82
LogP ≤ 5	6.04
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-[[(3aS,6aR)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[2-[[1-[[(3aS,6aR)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 174185083) is 4-[2-[[1-[[(3aS,6aR)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

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

The canonical SMILES for 4-[2-[[1-[[(3aS,6aR)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OCC5(CN6C[C@]7(C)COC[C@]7(C)C6)CC5)nc(N5CC6CCC(C5)N6)c4cc3C)c12.

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

The InChIKey is UBKRKJHUJKKCQZ-JFLBSNQCSA-N. The full InChI is InChI=1S/C40H44FN5O3/c1-5-29-33(41)9-6-25-13-28(47)14-31(35(25)29)30-15-34-32(12-24(30)2)36(46-16-26-7-8-27(17-46)42-26)44-37(43-34)49-23-40(10-11-40)20-45-18-38(3)21-48-22-39(38,4)19-45/h1,6,9,12-15,26-27,42,47H,7-8,10-11,16-23H2,2-4H3/t26?,27?,38-,39+.

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

4-[2-[[1-[[(3aS,6aR)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 661.82 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[[(3aS,6aR)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174185083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).