N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(2-oxa-9-azaspiro[4.5]decan-9-yl)but-2-enamide

C27H29ClFN5O3 — CID 78160576

About N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(2-oxa-9-azaspiro[4.5]decan-9-yl)but-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(2-oxa-9-azaspiro[4.5]decan-9-yl)but-2-enamide (PubChem CID 78160576) has the molecular formula C27H29ClFN5O3 and a molecular weight of 526.01 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(2-oxa-9-azaspiro[4.5]decan-9-yl)but-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(2-oxa-9-azaspiro[4.5]decan-9-yl)but-2-enamide
• PubChem CID: 78160576
• Molecular Formula: C27H29ClFN5O3
• Molecular Weight: 526.01 g/mol
• Exact Mass: 525.19
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(2-oxa-9-azaspiro[4.5]decan-9-yl)but-2-enamide
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN1CCCC2(CCOC2)C1
• InChI: InChI=1S/C27H29ClFN5O3/c1-36-24-14-22-19(26(31-17-30-22)32-18-5-6-21(29)20(28)12-18)13-23(24)33-25(35)4-2-9-34-10-3-7-27(15-34)8-11-37-16-27/h2,4-6,12-14,17H,3,7-11,15-16H2,1H3,(H,33,35)(H,30,31,32)
• InChIKey: HJPSNEBTXDPDDA-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.01
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
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 N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(2-oxa-9-azaspiro[4.5]decan-9-yl)but-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(2-oxa-9-azaspiro[4.5]decan-9-yl)but-2-enamide (CID 78160576) is N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(2-oxa-9-azaspiro[4.5]decan-9-yl)but-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(2-oxa-9-azaspiro[4.5]decan-9-yl)but-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(2-oxa-9-azaspiro[4.5]decan-9-yl)but-2-enamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN1CCCC2(CCOC2)C1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(2-oxa-9-azaspiro[4.5]decan-9-yl)but-2-enamide?

The InChIKey is HJPSNEBTXDPDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O3/c1-36-24-14-22-19(26(31-17-30-22)32-18-5-6-21(29)20(28)12-18)13-23(24)33-25(35)4-2-9-34-10-3-7-27(15-34)8-11-37-16-27/h2,4-6,12-14,17H,3,7-11,15-16H2,1H3,(H,33,35)(H,30,31,32).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(2-oxa-9-azaspiro[4.5]decan-9-yl)but-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(2-oxa-9-azaspiro[4.5]decan-9-yl)but-2-enamide has a molecular weight of 526.01 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(2-oxa-9-azaspiro[4.5]decan-9-yl)but-2-enamide is sourced from PubChem (CID 78160576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).