6-chloro-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazoline

C29H32ClFN6O — CID 176991873

About 6-chloro-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazoline

6-chloro-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazoline (PubChem CID 176991873) has the molecular formula C29H32ClFN6O and a molecular weight of 535.07 g/mol. Its IUPAC name is 6-chloro-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazoline.

Molecular Properties

• Compound Name: 6-chloro-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazoline
• PubChem CID: 176991873
• Molecular Formula: C29H32ClFN6O
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.23
• IUPAC Name: 6-chloro-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazoline
• SMILES: Cc1cc2[nH]ncc2c(-c2c(Cl)cc3c(N4CCC=CCC4)nc(OCC4CCCN4C)nc3c2F)c1C
• InChI: InChI=1S/C29H32ClFN6O/c1-17-13-23-21(15-32-35-23)24(18(17)2)25-22(30)14-20-27(26(25)31)33-29(38-16-19-9-8-10-36(19)3)34-28(20)37-11-6-4-5-7-12-37/h4-5,13-15,19H,6-12,16H2,1-3H3,(H,32,35)
• InChIKey: DUIWSKAKBFUJAI-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 70.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazoline?

The IUPAC name of 6-chloro-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazoline (CID 176991873) is 6-chloro-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazoline.

What is the SMILES notation for 6-chloro-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazoline?

The canonical SMILES for 6-chloro-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazoline is Cc1cc2[nH]ncc2c(-c2c(Cl)cc3c(N4CCC=CCC4)nc(OCC4CCCN4C)nc3c2F)c1C.

What is the InChIKey of 6-chloro-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazoline?

The InChIKey is DUIWSKAKBFUJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6O/c1-17-13-23-21(15-32-35-23)24(18(17)2)25-22(30)14-20-27(26(25)31)33-29(38-16-19-9-8-10-36(19)3)34-28(20)37-11-6-4-5-7-12-37/h4-5,13-15,19H,6-12,16H2,1-3H3,(H,32,35).

What are the key properties of 6-chloro-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazoline?

6-chloro-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazoline has a molecular weight of 535.07 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazoline is sourced from PubChem (CID 176991873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).