11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(2-fluorophenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C30H31F3N6O3 — CID 90030741

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(2-fluorophenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCCN1CCN(Cc2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4c2ccccc2F)CC1
InChIInChI=1S/C30H31F3N6O3/c1-4-36-9-11-37(12-10-36)17-19-13-20-27-18(15-34-29(20)35-19)16-38(30(40)39(27)22-8-6-5-7-21(22)31)28-25(32)23(41-2)14-24(42-3)26(28)33/h5-8,13-15H,4,9-12,16-17H2,1-3H3,(H,34,35)
InChIKeyGBQFCYGGMJYHLT-UHFFFAOYSA-N
MW580.61 g/mol
LogP5.41
Rot. Bonds7

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(2-fluorophenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(2-fluorophenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 90030741) has the molecular formula C30H31F3N6O3 and a molecular weight of 580.61 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(2-fluorophenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(2-fluorophenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID90030741
Molecular FormulaC30H31F3N6O3
Molecular Weight580.61 g/mol
Exact Mass580.24
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(2-fluorophenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCCN1CCN(Cc2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4c2ccccc2F)CC1
InChIInChI=1S/C30H31F3N6O3/c1-4-36-9-11-37(12-10-36)17-19-13-20-27-18(15-34-29(20)35-19)16-38(30(40)39(27)22-8-6-5-7-21(22)31)28-25(32)23(41-2)14-24(42-3)26(28)33/h5-8,13-15H,4,9-12,16-17H2,1-3H3,(H,34,35)
InChIKeyGBQFCYGGMJYHLT-UHFFFAOYSA-N
XLogP5.41
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(2-fluorophenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-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

11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 72945048
11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 90030881
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one;hydrochloride
CID 153304879
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(pyrazol-1-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 90030766
11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)-13-propan-2-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12-thione
CID 172767868
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(piperidin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 86705668
11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(oxocan-4-yl)ethyl]-13-pyridin-4-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 163643163
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(E)-2-pyridin-2-ylethenyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 86705704
11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(1-ethylazocan-4-yl)acetyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 123775854
13-cyclobutyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(2-hydroxyethylamino)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 148894098
13-cyclopentyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 129193168
11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-(1-methylpyrazol-4-yl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 90051205

Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(2-fluorophenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(2-fluorophenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 90030741) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(2-fluorophenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.
What is the SMILES notation for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(2-fluorophenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(2-fluorophenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is CCN1CCN(Cc2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4c2ccccc2F)CC1.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(2-fluorophenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is GBQFCYGGMJYHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O3/c1-4-36-9-11-37(12-10-36)17-19-13-20-27-18(15-34-29(20)35-19)16-38(30(40)39(27)22-8-6-5-7-21(22)31)28-25(32)23(41-2)14-24(42-3)26(28)33/h5-8,13-15H,4,9-12,16-17H2,1-3H3,(H,34,35).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(2-fluorophenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(2-fluorophenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 580.61 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(2-fluorophenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 90030741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).