(1S,2S)-1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol

C23H19F6N3O2 — CID 87539012

About (1S,2S)-1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol

(1S,2S)-1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol (PubChem CID 87539012) has the molecular formula C23H19F6N3O2 and a molecular weight of 483.41 g/mol. Its IUPAC name is (1S,2S)-1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol.

Molecular Properties

• Compound Name: (1S,2S)-1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol
• PubChem CID: 87539012
• Molecular Formula: C23H19F6N3O2
• Molecular Weight: 483.41 g/mol
• Exact Mass: 483.14
• IUPAC Name: (1S,2S)-1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol
• SMILES: COc1c(F)ccc2c1C1(CC1)C[C@@](O)(C(F)(F)F)[C@H]2Nc1cc(F)c(F)c2nc(C)ncc12
• InChI: InChI=1S/C23H19F6N3O2/c1-10-30-8-12-15(7-14(25)17(26)18(12)31-10)32-20-11-3-4-13(24)19(34-2)16(11)21(5-6-21)9-22(20,33)23(27,28)29/h3-4,7-8,20,32-33H,5-6,9H2,1-2H3/t20-,22-/m0/s1
• InChIKey: VHNFSQJXRHIYQX-UNMCSNQZSA-N
• XLogP: 5.25
• TPSA: 67.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.41
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol?

The IUPAC name of (1S,2S)-1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol (CID 87539012) is (1S,2S)-1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol.

What is the SMILES notation for (1S,2S)-1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol?

The canonical SMILES for (1S,2S)-1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol is COc1c(F)ccc2c1C1(CC1)C[C@@](O)(C(F)(F)F)[C@H]2Nc1cc(F)c(F)c2nc(C)ncc12.

What is the InChIKey of (1S,2S)-1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol?

The InChIKey is VHNFSQJXRHIYQX-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H19F6N3O2/c1-10-30-8-12-15(7-14(25)17(26)18(12)31-10)32-20-11-3-4-13(24)19(34-2)16(11)21(5-6-21)9-22(20,33)23(27,28)29/h3-4,7-8,20,32-33H,5-6,9H2,1-2H3/t20-,22-/m0/s1.

What are the key properties of (1S,2S)-1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol?

(1S,2S)-1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol has a molecular weight of 483.41 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol is sourced from PubChem (CID 87539012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).