6-fluoro-3-[2-[(1R,4R)-4-methyl-3-(2-methylpyrimidin-5-yl)-6-azabicyclo[3.1.0]hex-2-en-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one

C21H20FN5O2 — CID 177351407

IUPAC6-fluoro-3-[2-[(1R,4R)-4-methyl-3-(2-methylpyrimidin-5-yl)-6-azabicyclo[3.1.0]hex-2-en-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
SMILESCc1ncc(C2=C[C@@H]3C([C@@H]2C)N3C(=O)CN2Cc3cc(F)ccc3NC2=O)cn1
InChIInChI=1S/C21H20FN5O2/c1-11-16(14-7-23-12(2)24-8-14)6-18-20(11)27(18)19(28)10-26-9-13-5-15(22)3-4-17(13)25-21(26)29/h3-8,11,18,20H,9-10H2,1-2H3,(H,25,29)/t11-,18-,20?,27?/m1/s1
InChIKeyJPNCDAOLLHRGQS-NYHBHORWSA-N
MW393.42 g/mol
LogP2.58
Rot. Bonds3

About 6-fluoro-3-[2-[(1R,4R)-4-methyl-3-(2-methylpyrimidin-5-yl)-6-azabicyclo[3.1.0]hex-2-en-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one

6-fluoro-3-[2-[(1R,4R)-4-methyl-3-(2-methylpyrimidin-5-yl)-6-azabicyclo[3.1.0]hex-2-en-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one (PubChem CID 177351407) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 6-fluoro-3-[2-[(1R,4R)-4-methyl-3-(2-methylpyrimidin-5-yl)-6-azabicyclo[3.1.0]hex-2-en-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name6-fluoro-3-[2-[(1R,4R)-4-methyl-3-(2-methylpyrimidin-5-yl)-6-azabicyclo[3.1.0]hex-2-en-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
PubChem CID177351407
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name6-fluoro-3-[2-[(1R,4R)-4-methyl-3-(2-methylpyrimidin-5-yl)-6-azabicyclo[3.1.0]hex-2-en-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
SMILESCc1ncc(C2=C[C@@H]3C([C@@H]2C)N3C(=O)CN2Cc3cc(F)ccc3NC2=O)cn1
InChIInChI=1S/C21H20FN5O2/c1-11-16(14-7-23-12(2)24-8-14)6-18-20(11)27(18)19(28)10-26-9-13-5-15(22)3-4-17(13)25-21(26)29/h3-8,11,18,20H,9-10H2,1-2H3,(H,25,29)/t11-,18-,20?,27?/m1/s1
InChIKeyJPNCDAOLLHRGQS-NYHBHORWSA-N
XLogP2.58
TPSA78.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-fluoro-3-[2-[(1R,4R)-4-methyl-3-(2-methylpyrimidin-5-yl)-6-azabicyclo[3.1.0]hex-2-en-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one with MolForge

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Related Compounds

6-fluoro-3-[2-oxo-2-[(1S,4R)-6-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1,4-dihydroquinazolin-2-one
CID 177350824
6-fluoro-3-[2-[(1S,4R)-5-(4-fluorophenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
CID 177351384
6-fluoro-3-[2-[(1S,4R)-6-(2-methylphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
CID 177351019
N-ethenyl-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 177351346
6-fluoro-3-[2-[(1R,4S)-5-(2-methylphenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
CID 177350827
6-fluoro-3-[2-[6-(2-fluorophenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
CID 177351131
5,6-difluoro-3-[2-[(1R,4S)-6-(2-methoxypyrimidin-5-yl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
CID 177351107
N-[1-(3,5-difluoro-2-pyridinyl)-2-hydroxyethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 176748857
N-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-hydroxyethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 176748885
N-[(1R)-1-(2-fluoro-4-methylphenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 171497300
N-[1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide;2-methylpropane
CID 171497640
5,6-difluoro-3-[2-[(1R,4S)-6-(6-methoxy-4-methyl-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
CID 177350890

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[2-[(1R,4R)-4-methyl-3-(2-methylpyrimidin-5-yl)-6-azabicyclo[3.1.0]hex-2-en-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 6-fluoro-3-[2-[(1R,4R)-4-methyl-3-(2-methylpyrimidin-5-yl)-6-azabicyclo[3.1.0]hex-2-en-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one (CID 177351407) is 6-fluoro-3-[2-[(1R,4R)-4-methyl-3-(2-methylpyrimidin-5-yl)-6-azabicyclo[3.1.0]hex-2-en-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 6-fluoro-3-[2-[(1R,4R)-4-methyl-3-(2-methylpyrimidin-5-yl)-6-azabicyclo[3.1.0]hex-2-en-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 6-fluoro-3-[2-[(1R,4R)-4-methyl-3-(2-methylpyrimidin-5-yl)-6-azabicyclo[3.1.0]hex-2-en-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one is Cc1ncc(C2=C[C@@H]3C([C@@H]2C)N3C(=O)CN2Cc3cc(F)ccc3NC2=O)cn1.
What is the InChIKey of 6-fluoro-3-[2-[(1R,4R)-4-methyl-3-(2-methylpyrimidin-5-yl)-6-azabicyclo[3.1.0]hex-2-en-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one?
The InChIKey is JPNCDAOLLHRGQS-NYHBHORWSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-11-16(14-7-23-12(2)24-8-14)6-18-20(11)27(18)19(28)10-26-9-13-5-15(22)3-4-17(13)25-21(26)29/h3-8,11,18,20H,9-10H2,1-2H3,(H,25,29)/t11-,18-,20?,27?/m1/s1.
What are the key properties of 6-fluoro-3-[2-[(1R,4R)-4-methyl-3-(2-methylpyrimidin-5-yl)-6-azabicyclo[3.1.0]hex-2-en-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one?
6-fluoro-3-[2-[(1R,4R)-4-methyl-3-(2-methylpyrimidin-5-yl)-6-azabicyclo[3.1.0]hex-2-en-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one has a molecular weight of 393.42 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[2-[(1R,4R)-4-methyl-3-(2-methylpyrimidin-5-yl)-6-azabicyclo[3.1.0]hex-2-en-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 177351407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).