(1R,9S)-11-(2-morpholin-4-ylethyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H29N3O2 — CID 175642831

IUPAC(1R,9S)-11-(2-morpholin-4-ylethyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cc(-c2ccccc2)cc2n1C[C@H]1C[C@@H]2CN(CCN2CCOCC2)C1
InChIInChI=1S/C23H29N3O2/c27-23-14-20(19-4-2-1-3-5-19)13-22-21-12-18(16-26(22)23)15-25(17-21)7-6-24-8-10-28-11-9-24/h1-5,13-14,18,21H,6-12,15-17H2/t18-,21+/m0/s1
InChIKeyXIKKLKPXYHHEMG-GHTZIAJQSA-N
MW379.50 g/mol
LogP2.27
Rot. Bonds4

About (1R,9S)-11-(2-morpholin-4-ylethyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(2-morpholin-4-ylethyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175642831) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (1R,9S)-11-(2-morpholin-4-ylethyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(2-morpholin-4-ylethyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175642831
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(1R,9S)-11-(2-morpholin-4-ylethyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cc(-c2ccccc2)cc2n1C[C@H]1C[C@@H]2CN(CCN2CCOCC2)C1
InChIInChI=1S/C23H29N3O2/c27-23-14-20(19-4-2-1-3-5-19)13-22-21-12-18(16-26(22)23)15-25(17-21)7-6-24-8-10-28-11-9-24/h1-5,13-14,18,21H,6-12,15-17H2/t18-,21+/m0/s1
InChIKeyXIKKLKPXYHHEMG-GHTZIAJQSA-N
XLogP2.27
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-11-(2-morpholin-4-ylethyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-4-phenyl-11-(3,3,3-trifluoropropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641838
methyl 4-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate
CID 175645867
3-methyl-5-[2-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1H-pyrimidine-2,4-dione
CID 175643113
(1R,9S)-11-[(2R)-oxolane-2-carbonyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172658877
(1R,9S)-11-(3-methylbutyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645158
(1R,9S)-4-pyridin-3-yl-11-(2-pyridin-3-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643360
(1R,9S)-11-(2-imidazol-1-ylethyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645672
(1R,9S)-11-[(3S)-3-hydroxy-3-phenylpropyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673656
(1R,9S)-11-(2-phenylmethoxyethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175642478
(1R,9S)-11-(5-methyl-2H-triazole-4-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172662574
methyl 5-[(1R,9S)-6-oxo-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoate
CID 175645789
11-benzyl-4-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 59200877

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(2-morpholin-4-ylethyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(2-morpholin-4-ylethyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175642831) is (1R,9S)-11-(2-morpholin-4-ylethyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(2-morpholin-4-ylethyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(2-morpholin-4-ylethyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cc(-c2ccccc2)cc2n1C[C@H]1C[C@@H]2CN(CCN2CCOCC2)C1.
What is the InChIKey of (1R,9S)-11-(2-morpholin-4-ylethyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is XIKKLKPXYHHEMG-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H29N3O2/c27-23-14-20(19-4-2-1-3-5-19)13-22-21-12-18(16-26(22)23)15-25(17-21)7-6-24-8-10-28-11-9-24/h1-5,13-14,18,21H,6-12,15-17H2/t18-,21+/m0/s1.
What are the key properties of (1R,9S)-11-(2-morpholin-4-ylethyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(2-morpholin-4-ylethyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 379.50 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(2-morpholin-4-ylethyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175642831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).