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

C24H20Cl2F2N4O3 — CID 155342704

IUPAC12-(3,4-dichlorobenzoyl)-4-[[4-(difluoromethoxy)phenyl]methyl]-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(Cc1ccc(OC(F)F)cc1)CC3
InChIInChI=1S/C24H20Cl2F2N4O3/c25-18-6-3-15(11-19(18)26)22(33)30-8-7-20-17(13-30)21-23(34)31(9-10-32(21)29-20)12-14-1-4-16(5-2-14)35-24(27)28/h1-6,11,24H,7-10,12-13H2
InChIKeyXDBJVUBGFTUNDV-UHFFFAOYSA-N
MW521.35 g/mol
LogP4.65
Rot. Bonds5

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

12-(3,4-dichlorobenzoyl)-4-[[4-(difluoromethoxy)phenyl]methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 155342704) has the molecular formula C24H20Cl2F2N4O3 and a molecular weight of 521.35 g/mol. Its IUPAC name is 12-(3,4-dichlorobenzoyl)-4-[[4-(difluoromethoxy)phenyl]methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

Compound Name12-(3,4-dichlorobenzoyl)-4-[[4-(difluoromethoxy)phenyl]methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID155342704
Molecular FormulaC24H20Cl2F2N4O3
Molecular Weight521.35 g/mol
Exact Mass520.09
IUPAC Name12-(3,4-dichlorobenzoyl)-4-[[4-(difluoromethoxy)phenyl]methyl]-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(Cc1ccc(OC(F)F)cc1)CC3
InChIInChI=1S/C24H20Cl2F2N4O3/c25-18-6-3-15(11-19(18)26)22(33)30-8-7-20-17(13-30)21-23(34)31(9-10-32(21)29-20)12-14-1-4-16(5-2-14)35-24(27)28/h1-6,11,24H,7-10,12-13H2
InChIKeyXDBJVUBGFTUNDV-UHFFFAOYSA-N
XLogP4.65
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.35
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dichlorobenzoyl)-4-[[4-(difluoromethoxy)phenyl]methyl]-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-[[4-(difluoromethoxy)phenyl]methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 155342704) is 12-(3,4-dichlorobenzoyl)-4-[[4-(difluoromethoxy)phenyl]methyl]-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-[[4-(difluoromethoxy)phenyl]methyl]-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-[[4-(difluoromethoxy)phenyl]methyl]-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(Cc1ccc(OC(F)F)cc1)CC3.
What is the InChIKey of 12-(3,4-dichlorobenzoyl)-4-[[4-(difluoromethoxy)phenyl]methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is XDBJVUBGFTUNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2F2N4O3/c25-18-6-3-15(11-19(18)26)22(33)30-8-7-20-17(13-30)21-23(34)31(9-10-32(21)29-20)12-14-1-4-16(5-2-14)35-24(27)28/h1-6,11,24H,7-10,12-13H2.
What are the key properties of 12-(3,4-dichlorobenzoyl)-4-[[4-(difluoromethoxy)phenyl]methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
12-(3,4-dichlorobenzoyl)-4-[[4-(difluoromethoxy)phenyl]methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 521.35 g/mol, XLogP of 4.65, 5 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-[[4-(difluoromethoxy)phenyl]methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 155342704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).