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

C25H23F3N4O3 — CID 155366668

IUPAC12-[4-(difluoromethyl)-3-fluorobenzoyl]-4-[(4-methoxyphenyl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESCOc1ccc(CN2CCn3nc4c(c3C2=O)CN(C(=O)c2ccc(C(F)F)c(F)c2)CC4)cc1
InChIInChI=1S/C25H23F3N4O3/c1-35-17-5-2-15(3-6-17)13-31-10-11-32-22(25(31)34)19-14-30(9-8-21(19)29-32)24(33)16-4-7-18(23(27)28)20(26)12-16/h2-7,12,23H,8-11,13-14H2,1H3
InChIKeyHBRMHRCKNFVSCU-UHFFFAOYSA-N
MW484.48 g/mol
LogP3.82
Rot. Bonds5

About 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

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 (PubChem CID 155366668) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[4-(difluoromethyl)-3-fluorobenzoyl]-4-[(4-methoxyphenyl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID155366668
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Name12-[4-(difluoromethyl)-3-fluorobenzoyl]-4-[(4-methoxyphenyl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESCOc1ccc(CN2CCn3nc4c(c3C2=O)CN(C(=O)c2ccc(C(F)F)c(F)c2)CC4)cc1
InChIInChI=1S/C25H23F3N4O3/c1-35-17-5-2-15(3-6-17)13-31-10-11-32-22(25(31)34)19-14-30(9-8-21(19)29-32)24(33)16-4-7-18(23(27)28)20(26)12-16/h2-7,12,23H,8-11,13-14H2,1H3
InChIKeyHBRMHRCKNFVSCU-UHFFFAOYSA-N
XLogP3.82
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2CCn3nc4c(c3C2=O)CN(C(=O)c2ccc(C(F)F)c(F)c2)CC4)cc1.
What is the InChIKey of 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?
The InChIKey is HBRMHRCKNFVSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c1-35-17-5-2-15(3-6-17)13-31-10-11-32-22(25(31)34)19-14-30(9-8-21(19)29-32)24(33)16-4-7-18(23(27)28)20(26)12-16/h2-7,12,23H,8-11,13-14H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 484.48 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155366668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).