N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide

C30H31ClFN5O4 — CID 69373390

About N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide (PubChem CID 69373390) has the molecular formula C30H31ClFN5O4 and a molecular weight of 580.06 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide
• PubChem CID: 69373390
• Molecular Formula: C30H31ClFN5O4
• Molecular Weight: 580.06 g/mol
• Exact Mass: 579.20
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide
• SMILES: O=C(C=CCN1CCC2(CCOC2=O)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1
• InChI: InChI=1S/C30H31ClFN5O4/c31-22-14-20(5-6-23(22)32)35-28-21-15-25(26(41-17-19-3-4-19)16-24(21)33-18-34-28)36-27(38)2-1-10-37-11-7-30(8-12-37)9-13-40-29(30)39/h1-2,5-6,14-16,18-19H,3-4,7-13,17H2,(H,36,38)(H,33,34,35)
• InChIKey: QZLVHGYKOKFTPK-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.06
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
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 N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide (CID 69373390) is N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide is O=C(C=CCN1CCC2(CCOC2=O)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide?

The InChIKey is QZLVHGYKOKFTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O4/c31-22-14-20(5-6-23(22)32)35-28-21-15-25(26(41-17-19-3-4-19)16-24(21)33-18-34-28)36-27(38)2-1-10-37-11-7-30(8-12-37)9-13-40-29(30)39/h1-2,5-6,14-16,18-19H,3-4,7-13,17H2,(H,36,38)(H,33,34,35).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide has a molecular weight of 580.06 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide is sourced from PubChem (CID 69373390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).