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

C15H14ClFN4O — CID 136589352

IUPAC(1R,9S)-11-(6-chloro-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@@H]2CN(c2ncnc(Cl)c2F)C1
InChIInChI=1S/C15H14ClFN4O/c16-14-13(17)15(19-8-18-14)20-5-9-4-10(7-20)11-2-1-3-12(22)21(11)6-9/h1-3,8-10H,4-7H2/t9-,10+/m0/s1
InChIKeyVACWYEAUQGFOIM-VHSXEESVSA-N
MW320.76 g/mol
LogP2.05
Rot. Bonds1

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

(1R,9S)-11-(6-chloro-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 136589352) has the molecular formula C15H14ClFN4O and a molecular weight of 320.76 g/mol. Its IUPAC name is (1R,9S)-11-(6-chloro-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(6-chloro-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID136589352
Molecular FormulaC15H14ClFN4O
Molecular Weight320.76 g/mol
Exact Mass320.08
IUPAC Name(1R,9S)-11-(6-chloro-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@@H]2CN(c2ncnc(Cl)c2F)C1
InChIInChI=1S/C15H14ClFN4O/c16-14-13(17)15(19-8-18-14)20-5-9-4-10(7-20)11-2-1-3-12(22)21(11)6-9/h1-3,8-10H,4-7H2/t9-,10+/m0/s1
InChIKeyVACWYEAUQGFOIM-VHSXEESVSA-N
XLogP2.05
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

11-(6-Ethyl-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
CID 146077817
(1R,9S)-11-(6-amino-5-fluoro-4-pyrimidinyl)-5-{[(3R)-3-fluoro-1-pyrrolidinyl]carbonyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172666211
(1R,9S)-11-(6-amino-5-fluoro-4-pyrimidinyl)-5-(1-pyrrolidinylmethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172666783
(1R,5S)-3-(2-chloropyrimidin-4-yl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
CID 52897315
3-(2-chloropyrimidin-4-yl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 73254377
(1R,9S)-11-(2-chloropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 97996745
(1R,9R)-11-(2-chloropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98470357
(1S,9S)-11-(2-chloropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98470359
3-(pyrimidin-2-yl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
CID 119103594
(1S,9S)-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 124761231
11-(5-Chloropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.0(2),]trideca-2,4-dien-6-one
CID 172000517
(1R,9S)-11-(6-amino-5-chloro-4-pyrimidinyl)-5-(1-pyrrolidinylmethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172671155

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(6-chloro-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(6-chloro-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 136589352) is (1R,9S)-11-(6-chloro-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(6-chloro-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(6-chloro-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@H]1C[C@@H]2CN(c2ncnc(Cl)c2F)C1.
What is the InChIKey of (1R,9S)-11-(6-chloro-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is VACWYEAUQGFOIM-VHSXEESVSA-N. The full InChI is InChI=1S/C15H14ClFN4O/c16-14-13(17)15(19-8-18-14)20-5-9-4-10(7-20)11-2-1-3-12(22)21(11)6-9/h1-3,8-10H,4-7H2/t9-,10+/m0/s1.
What are the key properties of (1R,9S)-11-(6-chloro-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(6-chloro-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 320.76 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(6-chloro-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 136589352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).