2-fluoro-3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline

C32H40F5N5O2 — CID 171767183

About 2-fluoro-3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline

2-fluoro-3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline (PubChem CID 171767183) has the molecular formula C32H40F5N5O2 and a molecular weight of 621.70 g/mol. Its IUPAC name is 2-fluoro-3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 2-fluoro-3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline
• PubChem CID: 171767183
• Molecular Formula: C32H40F5N5O2
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.31
• IUPAC Name: 2-fluoro-3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline
• SMILES: Cc1cc(N)c(F)c(C2Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CCCC5(CCO5)C4)c3CC2C)c1C(F)(F)F
• InChI: InChI=1S/C32H40F5N5O2/c1-18-11-22-24(13-21(18)25-26(32(35,36)37)19(2)12-23(38)27(25)34)39-29(43-17-30-5-3-9-42(30)15-20(33)14-30)40-28(22)41-8-4-6-31(16-41)7-10-44-31/h12,18,20-21H,3-11,13-17,38H2,1-2H3/t18?,20-,21?,30+,31?/m1/s1
• InChIKey: DAYCCDCDBVHBRF-DYBJNUGVSA-N
• XLogP: 5.76
• TPSA: 76.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline?

The IUPAC name of 2-fluoro-3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline (CID 171767183) is 2-fluoro-3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline.

What is the SMILES notation for 2-fluoro-3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline?

The canonical SMILES for 2-fluoro-3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline is Cc1cc(N)c(F)c(C2Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CCCC5(CCO5)C4)c3CC2C)c1C(F)(F)F.

What is the InChIKey of 2-fluoro-3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline?

The InChIKey is DAYCCDCDBVHBRF-DYBJNUGVSA-N. The full InChI is InChI=1S/C32H40F5N5O2/c1-18-11-22-24(13-21(18)25-26(32(35,36)37)19(2)12-23(38)27(25)34)39-29(43-17-30-5-3-9-42(30)15-20(33)14-30)40-28(22)41-8-4-6-31(16-41)7-10-44-31/h12,18,20-21H,3-11,13-17,38H2,1-2H3/t18?,20-,21?,30+,31?/m1/s1.

What are the key properties of 2-fluoro-3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline?

2-fluoro-3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline has a molecular weight of 621.70 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 171767183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).