17-(4-chlorophenyl)-16-(4-methylbenzoyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione

C29H21ClN2O3 — CID 71544989

IUPAC17-(4-chlorophenyl)-16-(4-methylbenzoyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione
SMILESCc1ccc(C(=O)C2=C3NCCN3C3=C(C(=O)c4ccccc4C3=O)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H21ClN2O3/c1-16-6-8-18(9-7-16)26(33)24-22(17-10-12-19(30)13-11-17)23-25(32-15-14-31-29(24)32)28(35)21-5-3-2-4-20(21)27(23)34/h2-13,22,31H,14-15H2,1H3
InChIKeyNDUBMVWBFACLCR-UHFFFAOYSA-N
MW480.95 g/mol
LogP5.08
Rot. Bonds3

About 17-(4-chlorophenyl)-16-(4-methylbenzoyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione

17-(4-chlorophenyl)-16-(4-methylbenzoyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione (PubChem CID 71544989) has the molecular formula C29H21ClN2O3 and a molecular weight of 480.95 g/mol. Its IUPAC name is 17-(4-chlorophenyl)-16-(4-methylbenzoyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione.

Molecular Properties

Compound Name17-(4-chlorophenyl)-16-(4-methylbenzoyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione
PubChem CID71544989
Molecular FormulaC29H21ClN2O3
Molecular Weight480.95 g/mol
Exact Mass480.12
IUPAC Name17-(4-chlorophenyl)-16-(4-methylbenzoyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione
SMILESCc1ccc(C(=O)C2=C3NCCN3C3=C(C(=O)c4ccccc4C3=O)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H21ClN2O3/c1-16-6-8-18(9-7-16)26(33)24-22(17-10-12-19(30)13-11-17)23-25(32-15-14-31-29(24)32)28(35)21-5-3-2-4-20(21)27(23)34/h2-13,22,31H,14-15H2,1H3
InChIKeyNDUBMVWBFACLCR-UHFFFAOYSA-N
XLogP5.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.95
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 17-(4-chlorophenyl)-16-(4-methylbenzoyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione with MolForge

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Related Compounds

16-benzoyl-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione
CID 71544658
16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione
CID 132850693
2-[(6S)-7-(4-methylbenzoyl)-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]acetic acid
CID 124528367
8-benzoyl-7-(4-bromophenyl)-5-methyl-N-phenyl-1,2,3,7-tetrahydroimidazo[1,2-a]pyridine-6-carboxamide
CID 71620256
ethyl 7-(4-chlorobenzoyl)-6-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]imidazole-6-carboxylate
CID 10712873
(4-chlorophenyl)-[5-hydroxy-5-(4-methylphenyl)-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-7-yl]methanone
CID 175690563
(5,7-diphenyl-1,2,3,7-tetrahydroimidazo[1,2-a]pyridin-8-yl)-phenylmethanone
CID 15850043
3-methyl-2,5-bis(4-methylphenyl)-12-phenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione
CID 162417207
(2S,3S)-3-(4-chlorophenyl)-2-(4-fluorobenzoyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 122370127
methyl 6-(4-chlorophenyl)-4,7-dioxo-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate
CID 5306273
(4R)-5-benzoyl-4-(4-chlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 745700
(2R,3R)-2-benzoyl-3-(4-chlorophenyl)-2,3-dihydroindeno[1,2-b]furan-4-one
CID 73332929

Frequently Asked Questions

What is the IUPAC name of 17-(4-chlorophenyl)-16-(4-methylbenzoyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione?
The IUPAC name of 17-(4-chlorophenyl)-16-(4-methylbenzoyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione (CID 71544989) is 17-(4-chlorophenyl)-16-(4-methylbenzoyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione.
What is the SMILES notation for 17-(4-chlorophenyl)-16-(4-methylbenzoyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione?
The canonical SMILES for 17-(4-chlorophenyl)-16-(4-methylbenzoyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione is Cc1ccc(C(=O)C2=C3NCCN3C3=C(C(=O)c4ccccc4C3=O)C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 17-(4-chlorophenyl)-16-(4-methylbenzoyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione?
The InChIKey is NDUBMVWBFACLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN2O3/c1-16-6-8-18(9-7-16)26(33)24-22(17-10-12-19(30)13-11-17)23-25(32-15-14-31-29(24)32)28(35)21-5-3-2-4-20(21)27(23)34/h2-13,22,31H,14-15H2,1H3.
What are the key properties of 17-(4-chlorophenyl)-16-(4-methylbenzoyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione?
17-(4-chlorophenyl)-16-(4-methylbenzoyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione has a molecular weight of 480.95 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-chlorophenyl)-16-(4-methylbenzoyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione is sourced from PubChem (CID 71544989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).