4-[2-[[1-[[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol

C37H37ClFN5O3 — CID 174183357

About 4-[2-[[1-[[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol

4-[2-[[1-[[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 174183357) has the molecular formula C37H37ClFN5O3 and a molecular weight of 654.19 g/mol. Its IUPAC name is 4-[2-[[1-[[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[1-[[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 174183357
• Molecular Formula: C37H37ClFN5O3
• Molecular Weight: 654.19 g/mol
• Exact Mass: 653.26
• IUPAC Name: 4-[2-[[1-[[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C[C@H]7COC[C@H]7C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C37H37ClFN5O3/c1-2-21-4-3-5-22-10-27(45)11-28(31(21)22)32-30(38)12-29-34(33(32)39)41-36(42-35(29)44-15-25-6-7-26(16-44)40-25)47-20-37(8-9-37)19-43-13-23-17-46-18-24(23)14-43/h1,3-5,10-12,23-26,40,45H,6-9,13-20H2/t23-,24+,25?,26?
• InChIKey: JUYIFLPESLSYIS-JVOXHRMMSA-N
• XLogP: 5.61
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.19
LogP ≤ 5	5.61
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)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[2-[[1-[[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol (CID 174183357) is 4-[2-[[1-[[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[2-[[1-[[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[2-[[1-[[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C[C@H]7COC[C@H]7C6)CC5)nc4c3F)c12.

What is the InChIKey of 4-[2-[[1-[[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is JUYIFLPESLSYIS-JVOXHRMMSA-N. The full InChI is InChI=1S/C37H37ClFN5O3/c1-2-21-4-3-5-22-10-27(45)11-28(31(21)22)32-30(38)12-29-34(33(32)39)41-36(42-35(29)44-15-25-6-7-26(16-44)40-25)47-20-37(8-9-37)19-43-13-23-17-46-18-24(23)14-43/h1,3-5,10-12,23-26,40,45H,6-9,13-20H2/t23-,24+,25?,26?.

What are the key properties of 4-[2-[[1-[[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

4-[2-[[1-[[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 654.19 g/mol, XLogP of 5.61, 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)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 174183357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).