5-cyclopropyl-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol

C35H36F3N5O2 — CID 170002477

About 5-cyclopropyl-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol

5-cyclopropyl-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 170002477) has the molecular formula C35H36F3N5O2 and a molecular weight of 615.70 g/mol. Its IUPAC name is 5-cyclopropyl-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-cyclopropyl-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 170002477
• Molecular Formula: C35H36F3N5O2
• Molecular Weight: 615.70 g/mol
• Exact Mass: 615.28
• IUPAC Name: 5-cyclopropyl-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
• SMILES: Oc1cc(-c2c(F)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4CC(F)C5)nc3c2F)c2c(C3CC3)cccc2c1
• InChI: InChI=1S/C35H36F3N5O2/c36-21-14-35(9-2-10-43(35)15-21)18-45-34-40-32-27(33(41-34)42-16-22-7-8-23(17-42)39-22)13-28(37)30(31(32)38)26-12-24(44)11-20-3-1-4-25(29(20)26)19-5-6-19/h1,3-4,11-13,19,21-23,39,44H,2,5-10,14-18H2/t21?,22?,23?,35-/m0/s1
• InChIKey: NYSSYBRMYZYUEA-QMAMVIIQSA-N
• XLogP: 6.21
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.70
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-cyclopropyl-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol (CID 170002477) is 5-cyclopropyl-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-cyclopropyl-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-cyclopropyl-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol is Oc1cc(-c2c(F)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4CC(F)C5)nc3c2F)c2c(C3CC3)cccc2c1.

What is the InChIKey of 5-cyclopropyl-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is NYSSYBRMYZYUEA-QMAMVIIQSA-N. The full InChI is InChI=1S/C35H36F3N5O2/c36-21-14-35(9-2-10-43(35)15-21)18-45-34-40-32-27(33(41-34)42-16-22-7-8-23(17-42)39-22)13-28(37)30(31(32)38)26-12-24(44)11-20-3-1-4-25(29(20)26)19-5-6-19/h1,3-4,11-13,19,21-23,39,44H,2,5-10,14-18H2/t21?,22?,23?,35-/m0/s1.

What are the key properties of 5-cyclopropyl-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

5-cyclopropyl-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 615.70 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170002477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).