4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol

C35H33F4N5O2 — CID 170926279

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 170926279) has the molecular formula C35H33F4N5O2 and a molecular weight of 631.67 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 170926279
• Molecular Formula: C35H33F4N5O2
• Molecular Weight: 631.67 g/mol
• Exact Mass: 631.26
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C[C@H](F)[C@@H](F)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C35H33F4N5O2/c1-2-19-4-3-5-20-10-23(45)11-24(29(19)20)30-26(36)12-25-32(31(30)39)41-34(42-33(25)44-13-21-6-7-22(14-44)40-21)46-18-35(8-9-35)17-43-15-27(37)28(38)16-43/h1,3-5,10-12,21-22,27-28,40,45H,6-9,13-18H2/t21?,22?,27-,28-/m0/s1
• InChIKey: ITDJLBVLSVUUIP-SRINVGGMSA-N
• XLogP: 5.51
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.67
LogP ≤ 5	5.51
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-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol (CID 170926279) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C[C@H](F)[C@@H](F)C6)CC5)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is ITDJLBVLSVUUIP-SRINVGGMSA-N. The full InChI is InChI=1S/C35H33F4N5O2/c1-2-19-4-3-5-20-10-23(45)11-24(29(19)20)30-26(36)12-25-32(31(30)39)41-34(42-33(25)44-13-21-6-7-22(14-44)40-21)46-18-35(8-9-35)17-43-15-27(37)28(38)16-43/h1,3-5,10-12,21-22,27-28,40,45H,6-9,13-18H2/t21?,22?,27-,28-/m0/s1.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 631.67 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 170926279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).