1-[(1R,5S)-3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclopropane-1-sulfonamide

C36H39FN6O5S — CID 167399810

About 1-[(1R,5S)-3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclopropane-1-sulfonamide

1-[(1R,5S)-3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclopropane-1-sulfonamide (PubChem CID 167399810) has the molecular formula C36H39FN6O5S and a molecular weight of 686.81 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclopropane-1-sulfonamide.

Molecular Properties

• Compound Name: 1-[(1R,5S)-3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclopropane-1-sulfonamide
• PubChem CID: 167399810
• Molecular Formula: C36H39FN6O5S
• Molecular Weight: 686.81 g/mol
• Exact Mass: 686.27
• IUPAC Name: 1-[(1R,5S)-3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclopropane-1-sulfonamide
• SMILES: NS(=O)(=O)C1(C(=O)N2[C@@H]3CC[C@H]2CN(c2nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cc(O)cc6ccccc56)ccc24)C3)CC1
• InChI: InChI=1S/C36H39FN6O5S/c37-30-27(29-18-25(44)17-22-5-1-2-6-26(22)29)9-10-28-31(30)39-34(48-21-35-11-3-15-42(35)16-4-12-35)40-32(28)41-19-23-7-8-24(20-41)43(23)33(45)36(13-14-36)49(38,46)47/h1-2,5-6,9-10,17-18,23-24,44H,3-4,7-8,11-16,19-21H2,(H2,38,46,47)/t23-,24+
• InChIKey: BIEZFNIPQZEFRS-PSWAGMNNSA-N
• XLogP: 4.30
• TPSA: 142.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.81
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclopropane-1-sulfonamide?

The IUPAC name of 1-[(1R,5S)-3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclopropane-1-sulfonamide (CID 167399810) is 1-[(1R,5S)-3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclopropane-1-sulfonamide.

What is the SMILES notation for 1-[(1R,5S)-3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclopropane-1-sulfonamide?

The canonical SMILES for 1-[(1R,5S)-3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclopropane-1-sulfonamide is NS(=O)(=O)C1(C(=O)N2[C@@H]3CC[C@H]2CN(c2nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cc(O)cc6ccccc56)ccc24)C3)CC1.

What is the InChIKey of 1-[(1R,5S)-3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclopropane-1-sulfonamide?

The InChIKey is BIEZFNIPQZEFRS-PSWAGMNNSA-N. The full InChI is InChI=1S/C36H39FN6O5S/c37-30-27(29-18-25(44)17-22-5-1-2-6-26(22)29)9-10-28-31(30)39-34(48-21-35-11-3-15-42(35)16-4-12-35)40-32(28)41-19-23-7-8-24(20-41)43(23)33(45)36(13-14-36)49(38,46)47/h1-2,5-6,9-10,17-18,23-24,44H,3-4,7-8,11-16,19-21H2,(H2,38,46,47)/t23-,24+.

What are the key properties of 1-[(1R,5S)-3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclopropane-1-sulfonamide?

1-[(1R,5S)-3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclopropane-1-sulfonamide has a molecular weight of 686.81 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5S)-3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 167399810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).