(2R,7R)-4-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaene-3,6-dione

C24H18N2O2 — CID 1349558

IUPAC(2R,7R)-4-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaene-3,6-dione
SMILESO=C1NN(c2ccccc2)C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12
InChIInChI=1S/C24H18N2O2/c27-23-21-19-15-10-4-6-12-17(15)20(18-13-7-5-11-16(18)19)22(21)24(28)26(25-23)14-8-2-1-3-9-14/h1-13,19-22H,(H,25,27)/t19?,20?,21-,22-/m1/s1
InChIKeyLHPUJOVDVWHOGP-LIKPIUCQSA-N
MW366.42 g/mol
LogP3.59
Rot. Bonds1

About (2R,7R)-4-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaene-3,6-dione

(2R,7R)-4-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaene-3,6-dione (PubChem CID 1349558) has the molecular formula C24H18N2O2 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2R,7R)-4-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaene-3,6-dione.

Molecular Properties

Compound Name(2R,7R)-4-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaene-3,6-dione
PubChem CID1349558
Molecular FormulaC24H18N2O2
Molecular Weight366.42 g/mol
Exact Mass366.14
IUPAC Name(2R,7R)-4-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaene-3,6-dione
SMILESO=C1NN(c2ccccc2)C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12
InChIInChI=1S/C24H18N2O2/c27-23-21-19-15-10-4-6-12-17(15)20(18-13-7-5-11-16(18)19)22(21)24(28)26(25-23)14-8-2-1-3-9-14/h1-13,19-22H,(H,25,27)/t19?,20?,21-,22-/m1/s1
InChIKeyLHPUJOVDVWHOGP-LIKPIUCQSA-N
XLogP3.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R,7R)-4-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaene-3,6-dione with MolForge

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Related Compounds

4-phenyl-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
CID 604683
4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione
CID 3841543
(1R,2R,7R,8S)-4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione
CID 7390558
4-cyclohexyl-1-phenylpyrazolidine-3,5-dione
CID 3041629
(15R,19S)-17-[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 9499743
(15R,19R)-17-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 830957
(4aR,5S,8aS)-5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione
CID 11880345
2-bromo-3-(3,6-dioxo-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-4-yl)-3-oxopropanenitrile
CID 44514844
(2R,4R,13R,15R)-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-6,8,10,17,19,21,23,25,27,29,31,33-dodecaene-3,14-dione
CID 99943945
(15R,19S)-17-(3-aminophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1102499
(15S,19S)-17-(4-aminophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6989826
4-butyl-1-phenylpyrazolidine-3,5-dione;copper
CID 154984150

Frequently Asked Questions

What is the IUPAC name of (2R,7R)-4-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaene-3,6-dione?
The IUPAC name of (2R,7R)-4-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaene-3,6-dione (CID 1349558) is (2R,7R)-4-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaene-3,6-dione.
What is the SMILES notation for (2R,7R)-4-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaene-3,6-dione?
The canonical SMILES for (2R,7R)-4-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaene-3,6-dione is O=C1NN(c2ccccc2)C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12.
What is the InChIKey of (2R,7R)-4-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaene-3,6-dione?
The InChIKey is LHPUJOVDVWHOGP-LIKPIUCQSA-N. The full InChI is InChI=1S/C24H18N2O2/c27-23-21-19-15-10-4-6-12-17(15)20(18-13-7-5-11-16(18)19)22(21)24(28)26(25-23)14-8-2-1-3-9-14/h1-13,19-22H,(H,25,27)/t19?,20?,21-,22-/m1/s1.
What are the key properties of (2R,7R)-4-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaene-3,6-dione?
(2R,7R)-4-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaene-3,6-dione has a molecular weight of 366.42 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-4-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaene-3,6-dione is sourced from PubChem (CID 1349558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).