(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)pent-3-en-2-one

C27H28ClFN4O2 — CID 159857876

IUPAC(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)pent-3-en-2-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN1CCCC2(C)CC12
InChIInChI=1S/C27H28ClFN4O2/c1-27-8-4-10-33(25(27)15-27)9-3-5-19(34)11-17-12-20-23(14-24(17)35-2)30-16-31-26(20)32-18-6-7-22(29)21(28)13-18/h3,5-7,12-14,16,25H,4,8-11,15H2,1-2H3,(H,30,31,32)/b5-3+
InChIKeyNQTLQOJASDHOGC-HWKANZROSA-N
MW495.00 g/mol
LogP5.72
Rot. Bonds8

About (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)pent-3-en-2-one

(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)pent-3-en-2-one (PubChem CID 159857876) has the molecular formula C27H28ClFN4O2 and a molecular weight of 495.00 g/mol. Its IUPAC name is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)pent-3-en-2-one
PubChem CID159857876
Molecular FormulaC27H28ClFN4O2
Molecular Weight495.00 g/mol
Exact Mass494.19
IUPAC Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)pent-3-en-2-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN1CCCC2(C)CC12
InChIInChI=1S/C27H28ClFN4O2/c1-27-8-4-10-33(25(27)15-27)9-3-5-19(34)11-17-12-20-23(14-24(17)35-2)30-16-31-26(20)32-18-6-7-22(29)21(28)13-18/h3,5-7,12-14,16,25H,4,8-11,15H2,1-2H3,(H,30,31,32)/b5-3+
InChIKeyNQTLQOJASDHOGC-HWKANZROSA-N
XLogP5.72
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.00
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)pent-3-en-2-one with MolForge

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Related Compounds

N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)but-2-enamide
CID 123365106
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-1-yl)pent-3-en-2-one
CID 159800164
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one
CID 157375772
(E)-5-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one
CID 158496944
(E)-5-[4-(tert-butylamino)piperidin-1-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one
CID 167578570
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pent-3-en-2-one
CID 167578571
(E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(trideuteriomethoxy)quinazolin-6-yl]pent-3-en-2-one
CID 148648061
4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 66584216
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 122235868
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-[2-(methoxymethyl)azetidin-1-yl]pent-3-en-2-one
CID 159609261
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one
CID 161273586
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide
CID 78160684

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)pent-3-en-2-one?
The IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)pent-3-en-2-one (CID 159857876) is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)pent-3-en-2-one.
What is the SMILES notation for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)pent-3-en-2-one?
The canonical SMILES for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)pent-3-en-2-one is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN1CCCC2(C)CC12.
What is the InChIKey of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)pent-3-en-2-one?
The InChIKey is NQTLQOJASDHOGC-HWKANZROSA-N. The full InChI is InChI=1S/C27H28ClFN4O2/c1-27-8-4-10-33(25(27)15-27)9-3-5-19(34)11-17-12-20-23(14-24(17)35-2)30-16-31-26(20)32-18-6-7-22(29)21(28)13-18/h3,5-7,12-14,16,25H,4,8-11,15H2,1-2H3,(H,30,31,32)/b5-3+.
What are the key properties of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)pent-3-en-2-one?
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)pent-3-en-2-one has a molecular weight of 495.00 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)pent-3-en-2-one is sourced from PubChem (CID 159857876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).