11-(2-chloro-6-fluorophenyl)-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one

C24H21ClFN7O — CID 164586003

IUPAC11-(2-chloro-6-fluorophenyl)-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
SMILESCN1CCC(n2cc(-c3cc4c(ncc5c(=O)n(-c6c(F)cccc6Cl)cnc54)[nH]3)cn2)CC1
InChIInChI=1S/C24H21ClFN7O/c1-31-7-5-15(6-8-31)33-12-14(10-29-33)20-9-16-21-17(11-27-23(16)30-20)24(34)32(13-28-21)22-18(25)3-2-4-19(22)26/h2-4,9-13,15H,5-8H2,1H3,(H,27,30)
InChIKeyCTPOIZGZTUMDMM-UHFFFAOYSA-N
MW477.93 g/mol
LogP4.18
Rot. Bonds3

About 11-(2-chloro-6-fluorophenyl)-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one

11-(2-chloro-6-fluorophenyl)-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one (PubChem CID 164586003) has the molecular formula C24H21ClFN7O and a molecular weight of 477.93 g/mol. Its IUPAC name is 11-(2-chloro-6-fluorophenyl)-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one.

Molecular Properties

Compound Name11-(2-chloro-6-fluorophenyl)-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
PubChem CID164586003
Molecular FormulaC24H21ClFN7O
Molecular Weight477.93 g/mol
Exact Mass477.15
IUPAC Name11-(2-chloro-6-fluorophenyl)-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
SMILESCN1CCC(n2cc(-c3cc4c(ncc5c(=O)n(-c6c(F)cccc6Cl)cnc54)[nH]3)cn2)CC1
InChIInChI=1S/C24H21ClFN7O/c1-31-7-5-15(6-8-31)33-12-14(10-29-33)20-9-16-21-17(11-27-23(16)30-20)24(34)32(13-28-21)22-18(25)3-2-4-19(22)26/h2-4,9-13,15H,5-8H2,1H3,(H,27,30)
InChIKeyCTPOIZGZTUMDMM-UHFFFAOYSA-N
XLogP4.18
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-(2-chloro-6-fluorophenyl)-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2-chloro-6-fluorophenyl)-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
The IUPAC name of 11-(2-chloro-6-fluorophenyl)-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one (CID 164586003) is 11-(2-chloro-6-fluorophenyl)-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one.
What is the SMILES notation for 11-(2-chloro-6-fluorophenyl)-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
The canonical SMILES for 11-(2-chloro-6-fluorophenyl)-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one is CN1CCC(n2cc(-c3cc4c(ncc5c(=O)n(-c6c(F)cccc6Cl)cnc54)[nH]3)cn2)CC1.
What is the InChIKey of 11-(2-chloro-6-fluorophenyl)-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
The InChIKey is CTPOIZGZTUMDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN7O/c1-31-7-5-15(6-8-31)33-12-14(10-29-33)20-9-16-21-17(11-27-23(16)30-20)24(34)32(13-28-21)22-18(25)3-2-4-19(22)26/h2-4,9-13,15H,5-8H2,1H3,(H,27,30).
What are the key properties of 11-(2-chloro-6-fluorophenyl)-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
11-(2-chloro-6-fluorophenyl)-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one has a molecular weight of 477.93 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-chloro-6-fluorophenyl)-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one is sourced from PubChem (CID 164586003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).