1-benzoyl-8,11-dimethyl-14-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12-dione

C29H25NO3 — CID 135030842

IUPAC1-benzoyl-8,11-dimethyl-14-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12-dione
SMILESCN1C(=O)C2C(C1=O)C1(C(=O)c3ccccc3)c3ccccc3C2(C)CC1c1ccccc1
InChIInChI=1S/C29H25NO3/c1-28-17-22(18-11-5-3-6-12-18)29(21-16-10-9-15-20(21)28,25(31)19-13-7-4-8-14-19)24-23(28)26(32)30(2)27(24)33/h3-16,22-24H,17H2,1-2H3
InChIKeyZNTIMTDEIAMOCI-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.50
Rot. Bonds3

About 1-benzoyl-8,11-dimethyl-14-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12-dione

1-benzoyl-8,11-dimethyl-14-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12-dione (PubChem CID 135030842) has the molecular formula C29H25NO3 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-benzoyl-8,11-dimethyl-14-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12-dione.

Molecular Properties

Compound Name1-benzoyl-8,11-dimethyl-14-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12-dione
PubChem CID135030842
Molecular FormulaC29H25NO3
Molecular Weight435.52 g/mol
Exact Mass435.18
IUPAC Name1-benzoyl-8,11-dimethyl-14-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12-dione
SMILESCN1C(=O)C2C(C1=O)C1(C(=O)c3ccccc3)c3ccccc3C2(C)CC1c1ccccc1
InChIInChI=1S/C29H25NO3/c1-28-17-22(18-11-5-3-6-12-18)29(21-16-10-9-15-20(21)28,25(31)19-13-7-4-8-14-19)24-23(28)26(32)30(2)27(24)33/h3-16,22-24H,17H2,1-2H3
InChIKeyZNTIMTDEIAMOCI-UHFFFAOYSA-N
XLogP4.50
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

11-Benzyl-11-azatetracyclo[6.5.2.0~2,7~.0~9,13~]pentadeca-2,4,6-triene-10,12,14-trione
CID 2832443
11-Allyl-11-azatetracyclo[6.5.2.0~2,7~.0~9,13~]pentadeca-2,4,6-triene-10,12,14-trione
CID 3111639
2-(3-(4,4-Dimethyl-2,6-dioxo-cyclohexyl)-propyl)-isoindole-1,3-dione
CID 661406
2-phenethyl-3a,4,9,9a-tetrahydro-1H-4,9-ethanobenzo[f]isoindole-1,3,10(2H)-trione
CID 2856948
5-Benzoyl-2-(2-(1-benzylpiperidin-4-yl)ethyl)isoindoline-1,3-dione
CID 10411563
2-[[(1R,4aS,10aR)-6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]isoindole-1,3-dione
CID 16115071
4-Acetyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 155516349
17-Heptyl-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 155519911
N-heptyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxamide
CID 155520693
(9R,10S,11S,15R)-13-methyl-10,11-dihydro-9H-9,10-[3,4]epipyrroloanthracene-12,14(13H,15H)-dione
CID 16411222
Benzo[f]isoindol-1,3(1H,3H)-dione, 3a,4,9,9a-tetrahydro-4,9-O-benzeno-2-hexyl-
CID 601368
17-Octyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 122366667

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-8,11-dimethyl-14-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12-dione?
The IUPAC name of 1-benzoyl-8,11-dimethyl-14-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12-dione (CID 135030842) is 1-benzoyl-8,11-dimethyl-14-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12-dione.
What is the SMILES notation for 1-benzoyl-8,11-dimethyl-14-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12-dione?
The canonical SMILES for 1-benzoyl-8,11-dimethyl-14-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12-dione is CN1C(=O)C2C(C1=O)C1(C(=O)c3ccccc3)c3ccccc3C2(C)CC1c1ccccc1.
What is the InChIKey of 1-benzoyl-8,11-dimethyl-14-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12-dione?
The InChIKey is ZNTIMTDEIAMOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO3/c1-28-17-22(18-11-5-3-6-12-18)29(21-16-10-9-15-20(21)28,25(31)19-13-7-4-8-14-19)24-23(28)26(32)30(2)27(24)33/h3-16,22-24H,17H2,1-2H3.
What are the key properties of 1-benzoyl-8,11-dimethyl-14-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12-dione?
1-benzoyl-8,11-dimethyl-14-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12-dione has a molecular weight of 435.52 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-8,11-dimethyl-14-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12-dione is sourced from PubChem (CID 135030842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).