1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one

C29H30Cl2FN5O3 — CID 149339842

About 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one

1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one (PubChem CID 149339842) has the molecular formula C29H30Cl2FN5O3 and a molecular weight of 586.50 g/mol. Its IUPAC name is 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
• PubChem CID: 149339842
• Molecular Formula: C29H30Cl2FN5O3
• Molecular Weight: 586.50 g/mol
• Exact Mass: 585.17
• IUPAC Name: 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2CC(C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCC1CCCN1C
• InChI: InChI=1S/C29H30Cl2FN5O3/c1-3-25(38)37-12-16-9-17(13-37)28(16)40-24-10-19-22(11-23(24)39-14-18-5-4-8-36(18)2)33-15-34-29(19)35-21-7-6-20(30)26(31)27(21)32/h3,6-7,10-11,15-18,28H,1,4-5,8-9,12-14H2,2H3,(H,33,34,35)
• InChIKey: YDYSAYZMUDWIPF-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.50
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one (CID 149339842) is 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one is C=CC(=O)N1CC2CC(C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCC1CCCN1C.

What is the InChIKey of 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?

The InChIKey is YDYSAYZMUDWIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2FN5O3/c1-3-25(38)37-12-16-9-17(13-37)28(16)40-24-10-19-22(11-23(24)39-14-18-5-4-8-36(18)2)33-15-34-29(19)35-21-7-6-20(30)26(31)27(21)32/h3,6-7,10-11,15-18,28H,1,4-5,8-9,12-14H2,2H3,(H,33,34,35).

What are the key properties of 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?

1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one has a molecular weight of 586.50 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 149339842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).