12-(3,4-dichlorobenzoyl)-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C22H19Cl2N5O2 — CID 166018743

IUPAC12-(3,4-dichlorobenzoyl)-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCc2nn3c(c2C1)C(=O)N(Cc1ccccn1)CC3
InChIInChI=1S/C22H19Cl2N5O2/c23-17-5-4-14(11-18(17)24)21(30)27-8-6-19-16(13-27)20-22(31)28(9-10-29(20)26-19)12-15-3-1-2-7-25-15/h1-5,7,11H,6,8-10,12-13H2
InChIKeyYAJGOUQYSHYXIE-UHFFFAOYSA-N
MW456.33 g/mol
LogP3.44
Rot. Bonds3

About 12-(3,4-dichlorobenzoyl)-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

12-(3,4-dichlorobenzoyl)-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 166018743) has the molecular formula C22H19Cl2N5O2 and a molecular weight of 456.33 g/mol. Its IUPAC name is 12-(3,4-dichlorobenzoyl)-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

Compound Name12-(3,4-dichlorobenzoyl)-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID166018743
Molecular FormulaC22H19Cl2N5O2
Molecular Weight456.33 g/mol
Exact Mass455.09
IUPAC Name12-(3,4-dichlorobenzoyl)-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCc2nn3c(c2C1)C(=O)N(Cc1ccccn1)CC3
InChIInChI=1S/C22H19Cl2N5O2/c23-17-5-4-14(11-18(17)24)21(30)27-8-6-19-16(13-27)20-22(31)28(9-10-29(20)26-19)12-15-3-1-2-7-25-15/h1-5,7,11H,6,8-10,12-13H2
InChIKeyYAJGOUQYSHYXIE-UHFFFAOYSA-N
XLogP3.44
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(2-methoxy-4-pyridinyl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342804
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
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
tert-butyl 3-oxo-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate;ethane;2-(methoxymethyl)pyridine
CID 155731752
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
(11R)-12-(3,4-dichlorobenzoyl)-4-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366440
12-[4-(difluoromethyl)-3-fluorobenzoyl]-4-[(4-methoxyphenyl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366668
(11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-difluorophenyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366738
(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-[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

Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dichlorobenzoyl)-4-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 166018743) is 12-(3,4-dichlorobenzoyl)-4-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is O=C(c1ccc(Cl)c(Cl)c1)N1CCc2nn3c(c2C1)C(=O)N(Cc1ccccn1)CC3.
What is the InChIKey of 12-(3,4-dichlorobenzoyl)-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is YAJGOUQYSHYXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N5O2/c23-17-5-4-14(11-18(17)24)21(30)27-8-6-19-16(13-27)20-22(31)28(9-10-29(20)26-19)12-15-3-1-2-7-25-15/h1-5,7,11H,6,8-10,12-13H2.
What are the key properties of 12-(3,4-dichlorobenzoyl)-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
12-(3,4-dichlorobenzoyl)-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 456.33 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4-dichlorobenzoyl)-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 166018743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).