1-[(1R)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one

C22H18ClFN4O — CID 166539918

IUPAC1-[(1R)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2C[C@@]2(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1
InChIInChI=1S/C22H18ClFN4O/c1-2-19(29)28-10-14-9-22(14,11-28)13-6-7-17-15(8-13)21(26-12-25-17)27-18-5-3-4-16(23)20(18)24/h2-8,12,14H,1,9-11H2,(H,25,26,27)/t14?,22-/m0/s1
InChIKeySCMCZQHCYSSEBB-JDMGRSRBSA-N
MW408.86 g/mol
LogP4.45
Rot. Bonds4

About 1-[(1R)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one

1-[(1R)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one (PubChem CID 166539918) has the molecular formula C22H18ClFN4O and a molecular weight of 408.86 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
PubChem CID166539918
Molecular FormulaC22H18ClFN4O
Molecular Weight408.86 g/mol
Exact Mass408.12
IUPAC Name1-[(1R)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2C[C@@]2(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1
InChIInChI=1S/C22H18ClFN4O/c1-2-19(29)28-10-14-9-22(14,11-28)13-6-7-17-15(8-13)21(26-12-25-17)27-18-5-3-4-16(23)20(18)24/h2-8,12,14H,1,9-11H2,(H,25,26,27)/t14?,22-/m0/s1
InChIKeySCMCZQHCYSSEBB-JDMGRSRBSA-N
XLogP4.45
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 54.45
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-[(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
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
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[4.1.0]heptane-3-carboxylate
CID 166539527
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
1-[3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]prop-2-en-1-one
CID 166539705
1-[(1R,4R)-5-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
CID 166538582
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
6-(azetidin-3-ylsulfanyl)-N-(3-chloro-2-fluorophenyl)quinazolin-4-amine
CID 164870314
2-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]oxyazetidin-1-yl]-N-methylacetamide
CID 164870349

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[(1R)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1R)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1R)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one is C=CC(=O)N1CC2C[C@@]2(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1.
What is the InChIKey of 1-[(1R)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?
The InChIKey is SCMCZQHCYSSEBB-JDMGRSRBSA-N. The full InChI is InChI=1S/C22H18ClFN4O/c1-2-19(29)28-10-14-9-22(14,11-28)13-6-7-17-15(8-13)21(26-12-25-17)27-18-5-3-4-16(23)20(18)24/h2-8,12,14H,1,9-11H2,(H,25,26,27)/t14?,22-/m0/s1.
What are the key properties of 1-[(1R)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?
1-[(1R)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one has a molecular weight of 408.86 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 166539918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).