1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C30H31ClF2N8O — CID 146641742

About 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 146641742) has the molecular formula C30H31ClF2N8O and a molecular weight of 593.08 g/mol. Its IUPAC name is 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• PubChem CID: 146641742
• Molecular Formula: C30H31ClF2N8O
• Molecular Weight: 593.08 g/mol
• Exact Mass: 592.23
• IUPAC Name: 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(N4CC(N(C)C)C4)nc4c(F)c(-c5c(F)ccc6cn[nH]c56)c(Cl)cc34)CC2)C1
• InChI: InChI=1S/C30H31ClF2N8O/c1-4-22(42)41-15-30(16-41)7-9-39(10-8-30)28-19-11-20(31)23(24-21(32)6-5-17-12-34-37-26(17)24)25(33)27(19)35-29(36-28)40-13-18(14-40)38(2)3/h4-6,11-12,18H,1,7-10,13-16H2,2-3H3,(H,34,37)
• InChIKey: MFDDKESJOBHCHG-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 84.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.08
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 146641742) is 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(N4CC(N(C)C)C4)nc4c(F)c(-c5c(F)ccc6cn[nH]c56)c(Cl)cc34)CC2)C1.

What is the InChIKey of 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The InChIKey is MFDDKESJOBHCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N8O/c1-4-22(42)41-15-30(16-41)7-9-39(10-8-30)28-19-11-20(31)23(24-21(32)6-5-17-12-34-37-26(17)24)25(33)27(19)35-29(36-28)40-13-18(14-40)38(2)3/h4-6,11-12,18H,1,7-10,13-16H2,2-3H3,(H,34,37).

What are the key properties of 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 593.08 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 146641742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).