(1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(4-ethynyl-1H-indazol-3-yl)-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C36H40FN7O3 — CID 174214134

About (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(4-ethynyl-1H-indazol-3-yl)-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

(1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(4-ethynyl-1H-indazol-3-yl)-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 174214134) has the molecular formula C36H40FN7O3 and a molecular weight of 637.76 g/mol. Its IUPAC name is (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(4-ethynyl-1H-indazol-3-yl)-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(4-ethynyl-1H-indazol-3-yl)-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 174214134
• Molecular Formula: C36H40FN7O3
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.32
• IUPAC Name: (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(4-ethynyl-1H-indazol-3-yl)-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: C#Cc1cccc2[nH]nc(-c3ccc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)O)nc(OCC56CC(CC)CN5CC(CC)C6)nc4c3F)c12
• InChI: InChI=1S/C36H40FN7O3/c1-4-21-14-36(15-22(5-2)17-43(36)16-21)20-47-34-38-32-27(33(39-34)42-18-24-10-11-25(19-42)44(24)35(45)46)13-12-26(30(32)37)31-29-23(6-3)8-7-9-28(29)40-41-31/h3,7-9,12-13,21-22,24-25H,4-5,10-11,14-20H2,1-2H3,(H,40,41)(H,45,46)/t21?,22?,24-,25+,36?
• InChIKey: SDEFDBVXOIUSPY-WEMFBFMFSA-N
• XLogP: 5.90
• TPSA: 110.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	5.90
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 (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(4-ethynyl-1H-indazol-3-yl)-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(4-ethynyl-1H-indazol-3-yl)-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 174214134) is (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(4-ethynyl-1H-indazol-3-yl)-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(4-ethynyl-1H-indazol-3-yl)-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(4-ethynyl-1H-indazol-3-yl)-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is C#Cc1cccc2[nH]nc(-c3ccc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)O)nc(OCC56CC(CC)CN5CC(CC)C6)nc4c3F)c12.

What is the InChIKey of (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(4-ethynyl-1H-indazol-3-yl)-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is SDEFDBVXOIUSPY-WEMFBFMFSA-N. The full InChI is InChI=1S/C36H40FN7O3/c1-4-21-14-36(15-22(5-2)17-43(36)16-21)20-47-34-38-32-27(33(39-34)42-18-24-10-11-25(19-42)44(24)35(45)46)13-12-26(30(32)37)31-29-23(6-3)8-7-9-28(29)40-41-31/h3,7-9,12-13,21-22,24-25H,4-5,10-11,14-20H2,1-2H3,(H,40,41)(H,45,46)/t21?,22?,24-,25+,36?.

What are the key properties of (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(4-ethynyl-1H-indazol-3-yl)-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

(1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(4-ethynyl-1H-indazol-3-yl)-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 637.76 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(4-ethynyl-1H-indazol-3-yl)-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 174214134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).