1-[(1S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptan-3-yl]prop-2-en-1-one

C23H20ClFN4O — CID 166539227

IUPAC1-[(1S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC2C[C@]2(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1
InChIInChI=1S/C23H20ClFN4O/c1-2-20(30)29-9-8-15-11-23(15,12-29)14-6-7-18-16(10-14)22(27-13-26-18)28-19-5-3-4-17(24)21(19)25/h2-7,10,13,15H,1,8-9,11-12H2,(H,26,27,28)/t15?,23-/m1/s1
InChIKeySOERQXZPXMDOEK-RYDFDWSBSA-N
MW422.89 g/mol
LogP4.84
Rot. Bonds4

About 1-[(1S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptan-3-yl]prop-2-en-1-one

1-[(1S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptan-3-yl]prop-2-en-1-one (PubChem CID 166539227) has the molecular formula C23H20ClFN4O and a molecular weight of 422.89 g/mol. Its IUPAC name is 1-[(1S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptan-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptan-3-yl]prop-2-en-1-one
PubChem CID166539227
Molecular FormulaC23H20ClFN4O
Molecular Weight422.89 g/mol
Exact Mass422.13
IUPAC Name1-[(1S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC2C[C@]2(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1
InChIInChI=1S/C23H20ClFN4O/c1-2-20(30)29-9-8-15-11-23(15,12-29)14-6-7-18-16(10-14)22(27-13-26-18)28-19-5-3-4-17(24)21(19)25/h2-7,10,13,15H,1,8-9,11-12H2,(H,26,27,28)/t15?,23-/m1/s1
InChIKeySOERQXZPXMDOEK-RYDFDWSBSA-N
XLogP4.84
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
CID 166539918
benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 166539527
1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 166538883
benzyl 1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,5S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175832663
1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 166538763
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166539346
tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166538864
1-[4-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 166539184
(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 24883288
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
(E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 59404884

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptan-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptan-3-yl]prop-2-en-1-one (CID 166539227) is 1-[(1S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptan-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptan-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptan-3-yl]prop-2-en-1-one is C=CC(=O)N1CCC2C[C@]2(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1.
What is the InChIKey of 1-[(1S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptan-3-yl]prop-2-en-1-one?
The InChIKey is SOERQXZPXMDOEK-RYDFDWSBSA-N. The full InChI is InChI=1S/C23H20ClFN4O/c1-2-20(30)29-9-8-15-11-23(15,12-29)14-6-7-18-16(10-14)22(27-13-26-18)28-19-5-3-4-17(24)21(19)25/h2-7,10,13,15H,1,8-9,11-12H2,(H,26,27,28)/t15?,23-/m1/s1.
What are the key properties of 1-[(1S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptan-3-yl]prop-2-en-1-one?
1-[(1S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptan-3-yl]prop-2-en-1-one has a molecular weight of 422.89 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 166539227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).