(1R,9S)-11-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H22FN7O — CID 172656392

IUPAC(1R,9S)-11-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(C)c1nc(N2C[C@@H]3C[C@H](C2)c2ccc(-c4ncc[nH]4)c(=O)n2C3)ncc1F
InChIInChI=1S/C20H22FN7O/c1-26(2)18-15(21)8-24-20(25-18)27-9-12-7-13(11-27)16-4-3-14(17-22-5-6-23-17)19(29)28(16)10-12/h3-6,8,12-13H,7,9-11H2,1-2H3,(H,22,23)/t12-,13+/m0/s1
InChIKeyHSLZBASEFSCJDD-QWHCGFSZSA-N
MW395.44 g/mol
LogP1.86
Rot. Bonds3

About (1R,9S)-11-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172656392) has the molecular formula C20H22FN7O and a molecular weight of 395.44 g/mol. Its IUPAC name is (1R,9S)-11-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172656392
Molecular FormulaC20H22FN7O
Molecular Weight395.44 g/mol
Exact Mass395.19
IUPAC Name(1R,9S)-11-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(C)c1nc(N2C[C@@H]3C[C@H](C2)c2ccc(-c4ncc[nH]4)c(=O)n2C3)ncc1F
InChIInChI=1S/C20H22FN7O/c1-26(2)18-15(21)8-24-20(25-18)27-9-12-7-13(11-27)16-4-3-14(17-22-5-6-23-17)19(29)28(16)10-12/h3-6,8,12-13H,7,9-11H2,1-2H3,(H,22,23)/t12-,13+/m0/s1
InChIKeyHSLZBASEFSCJDD-QWHCGFSZSA-N
XLogP1.86
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,9S)-11-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

N-{[(1R,8R,9S)-11-(5-fluoro-2-pyrimidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-8-yl]methyl}acetamide
CID 168466433
(1R,9S)-11-(5-fluoro-2-pyrimidinyl)-5-(1-methyl-1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172421910
(1R,9S)-11-(6-ethyl-5-fluoro-4-pyrimidinyl)-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172426584
(1R,9S)-5-(1H-imidazol-2-yl)-11-(3,3,3-trifluoropropanoyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172428854
(1R,9S)-5-[(4-fluoro-1-piperidinyl)carbonyl]-11-[(4-methyl-1H-imidazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172656267
(1R,9S)-6-oxo-11-(2-pyrimidinylcarbonyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-diene-5-carboxamide
CID 172657122
(1R,9S)-5-(1H-imidazol-2-yl)-11-[6-(trifluoromethyl)-4-pyrimidinyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172657184
(1R,9S)-5-(1-methyl-1H-imidazol-2-yl)-11-[4-(trifluoromethyl)-2-pyrimidinyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172659195
(1R,9S)-5-(1-methyl-1H-imidazol-2-yl)-11-[2-(trifluoromethyl)-4-pyrimidinyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172663068
(1R,9S)-5-[(3,3-difluoro-1-piperidinyl)carbonyl]-11-(1H-imidazol-4-ylmethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172664787
(1R,9S)-N-(3,3-difluorocyclobutyl)-11-(2-methyl-4-pyrimidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-diene-5-carboxamide
CID 172665337
(1R,9S)-11-[(5-fluoro-2-pyridinyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172665780

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172656392) is (1R,9S)-11-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(C)c1nc(N2C[C@@H]3C[C@H](C2)c2ccc(-c4ncc[nH]4)c(=O)n2C3)ncc1F.
What is the InChIKey of (1R,9S)-11-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is HSLZBASEFSCJDD-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H22FN7O/c1-26(2)18-15(21)8-24-20(25-18)27-9-12-7-13(11-27)16-4-3-14(17-22-5-6-23-17)19(29)28(16)10-12/h3-6,8,12-13H,7,9-11H2,1-2H3,(H,22,23)/t12-,13+/m0/s1.
What are the key properties of (1R,9S)-11-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 395.44 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172656392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).