1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1-methylindazol-7-yl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C29H29ClF2N8O — CID 164731428

About 1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1-methylindazol-7-yl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one

1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1-methylindazol-7-yl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 164731428) has the molecular formula C29H29ClF2N8O and a molecular weight of 579.06 g/mol. Its IUPAC name is 1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1-methylindazol-7-yl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1-methylindazol-7-yl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 164731428
• Molecular Formula: C29H29ClF2N8O
• Molecular Weight: 579.06 g/mol
• Exact Mass: 578.21
• IUPAC Name: 1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1-methylindazol-7-yl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(C1)CN(c1nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(F)ccc5cnn(C)c45)c(Cl)cc13)C2
• InChI: InChI=1S/C29H29ClF2N8O/c1-5-21(41)39-12-29(13-39)14-40(15-29)27-18-8-19(30)22(23-20(31)7-6-16-9-33-37(4)26(16)23)24(32)25(18)34-28(35-27)38-10-17(11-38)36(2)3/h5-9,17H,1,10-15H2,2-4H3
• InChIKey: NSIXNCPPQCWHGA-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 73.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.06
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1-methylindazol-7-yl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1-methylindazol-7-yl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 164731428) is 1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1-methylindazol-7-yl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1-methylindazol-7-yl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1-methylindazol-7-yl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(C1)CN(c1nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(F)ccc5cnn(C)c45)c(Cl)cc13)C2.

What is the InChIKey of 1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1-methylindazol-7-yl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The InChIKey is NSIXNCPPQCWHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N8O/c1-5-21(41)39-12-29(13-39)14-40(15-29)27-18-8-19(30)22(23-20(31)7-6-16-9-33-37(4)26(16)23)24(32)25(18)34-28(35-27)38-10-17(11-38)36(2)3/h5-9,17H,1,10-15H2,2-4H3.

What are the key properties of 1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1-methylindazol-7-yl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1-methylindazol-7-yl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 579.06 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1-methylindazol-7-yl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 164731428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).