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

C20H24N4O2 — CID 11885357

IUPAC(1R,9S)-11-(oxan-4-yl)-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2cncnc2)ccc2n1C[C@H]1C[C@@H]2CN(C2CCOCC2)C1
InChIInChI=1S/C20H24N4O2/c25-20-18(16-8-21-13-22-9-16)1-2-19-15-7-14(11-24(19)20)10-23(12-15)17-3-5-26-6-4-17/h1-2,8-9,13-15,17H,3-7,10-12H2/t14-,15+/m0/s1
InChIKeyLTWAPRHEHXPICW-LSDHHAIUSA-N
MW352.44 g/mol
LogP1.90
Rot. Bonds2

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

(1R,9S)-11-(oxan-4-yl)-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 11885357) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (1R,9S)-11-(oxan-4-yl)-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(oxan-4-yl)-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID11885357
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name(1R,9S)-11-(oxan-4-yl)-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2cncnc2)ccc2n1C[C@H]1C[C@@H]2CN(C2CCOCC2)C1
InChIInChI=1S/C20H24N4O2/c25-20-18(16-8-21-13-22-9-16)1-2-19-15-7-14(11-24(19)20)10-23(12-15)17-3-5-26-6-4-17/h1-2,8-9,13-15,17H,3-7,10-12H2/t14-,15+/m0/s1
InChIKeyLTWAPRHEHXPICW-LSDHHAIUSA-N
XLogP1.90
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,9R)-11-(oxan-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163098876
(1R,9S)-11-(1-methylpiperidin-4-yl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 28990646
(1R,9R)-11-(1-methylpiperidin-4-yl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162796984
5-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73138869
5-[2-[(dimethylamino)methyl]phenyl]-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73133970
(1R,9R)-11-(cyclohexanecarbonyl)-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162804078
(1R,9R)-11-propylsulfonyl-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7143906
11-(1-methylpiperidin-4-yl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452287
N-[11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide
CID 73134687
(1R,9R)-5-(4-methoxyphenyl)-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162796427
1-(2-methoxyphenyl)-3-[(1R,9S)-11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
CID 11886479
(1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144064

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(oxan-4-yl)-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(oxan-4-yl)-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 11885357) is (1R,9S)-11-(oxan-4-yl)-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(oxan-4-yl)-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(oxan-4-yl)-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2cncnc2)ccc2n1C[C@H]1C[C@@H]2CN(C2CCOCC2)C1.
What is the InChIKey of (1R,9S)-11-(oxan-4-yl)-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is LTWAPRHEHXPICW-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H24N4O2/c25-20-18(16-8-21-13-22-9-16)1-2-19-15-7-14(11-24(19)20)10-23(12-15)17-3-5-26-6-4-17/h1-2,8-9,13-15,17H,3-7,10-12H2/t14-,15+/m0/s1.
What are the key properties of (1R,9S)-11-(oxan-4-yl)-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(oxan-4-yl)-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 352.44 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(oxan-4-yl)-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 11885357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).