12-(3,4-dichlorobenzoyl)-4-(1-phenylethenyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C24H20Cl2N4O2 — CID 155366527

IUPAC12-(3,4-dichlorobenzoyl)-4-(1-phenylethenyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESC=C(c1ccccc1)N1CCn2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)CC3
InChIInChI=1S/C24H20Cl2N4O2/c1-15(16-5-3-2-4-6-16)29-11-12-30-22(24(29)32)18-14-28(10-9-21(18)27-30)23(31)17-7-8-19(25)20(26)13-17/h2-8,13H,1,9-12,14H2
InChIKeyIIVRQTCMPKRGCE-UHFFFAOYSA-N
MW467.36 g/mol
LogP4.52
Rot. Bonds3

About 12-(3,4-dichlorobenzoyl)-4-(1-phenylethenyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

12-(3,4-dichlorobenzoyl)-4-(1-phenylethenyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 155366527) has the molecular formula C24H20Cl2N4O2 and a molecular weight of 467.36 g/mol. Its IUPAC name is 12-(3,4-dichlorobenzoyl)-4-(1-phenylethenyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

Compound Name12-(3,4-dichlorobenzoyl)-4-(1-phenylethenyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID155366527
Molecular FormulaC24H20Cl2N4O2
Molecular Weight467.36 g/mol
Exact Mass466.10
IUPAC Name12-(3,4-dichlorobenzoyl)-4-(1-phenylethenyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESC=C(c1ccccc1)N1CCn2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)CC3
InChIInChI=1S/C24H20Cl2N4O2/c1-15(16-5-3-2-4-6-16)29-11-12-30-22(24(29)32)18-14-28(10-9-21(18)27-30)23(31)17-7-8-19(25)20(26)13-17/h2-8,13H,1,9-12,14H2
InChIKeyIIVRQTCMPKRGCE-UHFFFAOYSA-N
XLogP4.52
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-(3,4-dichlorobenzoyl)-4-(1-phenylethenyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-(3,4-dichlorobenzoyl)-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 166018743
12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342780
12-(3,4-dichlorobenzoyl)-4-[(4-methoxyphenyl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342725
(3,4-dichlorophenyl)-(3,4,9,10,14-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),4,10-tetraen-14-yl)methanone
CID 155343476
12-(3,4-dichlorobenzoyl)-4-[(2-methoxy-4-pyridinyl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342804
12-[4-chloro-3-(trifluoromethyl)benzoyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167221129
12-[4-chloro-3-(trifluoromethyl)benzoyl]-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167249306
2-(bromomethyl)-1,3-thiazole;12-(3,4-dichlorobenzoyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;hydrobromide
CID 167608190
(3,4-dichlorophenyl)-[4-[ethyl(methyl)amino]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42788619
5-(3,4-dichlorobenzoyl)-2-(3-iodopropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile
CID 155350238
13-bromo-4-(3,4-dichlorobenzoyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;(3,4-dichlorophenyl)-(5-thia-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraen-15-yl)methanone;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane
CID 167634961
(3,4-dichlorophenyl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 110712764

Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dichlorobenzoyl)-4-(1-phenylethenyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The IUPAC name of 12-(3,4-dichlorobenzoyl)-4-(1-phenylethenyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 155366527) is 12-(3,4-dichlorobenzoyl)-4-(1-phenylethenyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.
What is the SMILES notation for 12-(3,4-dichlorobenzoyl)-4-(1-phenylethenyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The canonical SMILES for 12-(3,4-dichlorobenzoyl)-4-(1-phenylethenyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is C=C(c1ccccc1)N1CCn2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)CC3.
What is the InChIKey of 12-(3,4-dichlorobenzoyl)-4-(1-phenylethenyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is IIVRQTCMPKRGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O2/c1-15(16-5-3-2-4-6-16)29-11-12-30-22(24(29)32)18-14-28(10-9-21(18)27-30)23(31)17-7-8-19(25)20(26)13-17/h2-8,13H,1,9-12,14H2.
What are the key properties of 12-(3,4-dichlorobenzoyl)-4-(1-phenylethenyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
12-(3,4-dichlorobenzoyl)-4-(1-phenylethenyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 467.36 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4-dichlorobenzoyl)-4-(1-phenylethenyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 155366527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).