11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C25H28FN5O2 — CID 98079945

IUPAC11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(C1CC1)N1CCc2nc3cc([C@H]4CCCCN4Cc4ccc(F)cc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C25H28FN5O2/c26-18-8-4-16(5-9-18)14-29-11-2-1-3-22(29)21-13-23-27-20-10-12-30(24(32)17-6-7-17)15-19(20)25(33)31(23)28-21/h4-5,8-9,13,17,22,28H,1-3,6-7,10-12,14-15H2/t22-/m1/s1
InChIKeyAWPKBDAYYZHEKO-JOCHJYFZSA-N
MW449.53 g/mol
LogP3.18
Rot. Bonds4

About 11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 98079945) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID98079945
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(C1CC1)N1CCc2nc3cc([C@H]4CCCCN4Cc4ccc(F)cc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C25H28FN5O2/c26-18-8-4-16(5-9-18)14-29-11-2-1-3-22(29)21-13-23-27-20-10-12-30(24(32)17-6-7-17)15-19(20)25(33)31(23)28-21/h4-5,8-9,13,17,22,28H,1-3,6-7,10-12,14-15H2/t22-/m1/s1
InChIKeyAWPKBDAYYZHEKO-JOCHJYFZSA-N
XLogP3.18
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-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-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-methylphenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98083421
11-(cyclobutanecarbonyl)-5-[1-(cyclopropanecarbonyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110229203
11-acetyl-5-[(2S)-1-[(2-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98083248
5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-11-(cyclopropanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227312
11-(cyclobutanecarbonyl)-5-[(2S)-1-propanoylpiperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98083442
11-acetyl-5-[1-[(3-methoxyphenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110229137
11-acetyl-5-[1-[(2-methylphenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110229152
5-[(2R)-1-[(2-hydroxy-4-methylphenyl)methyl]piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98079995
11-(2-methylpropanoyl)-5-[(2S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98079932
11-acetyl-5-[(2S)-1-(4-fluorobenzoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92549480
11-(cyclopropanecarbonyl)-5-[1-(2-methylbutanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227298
11-(cyclopropanecarbonyl)-5-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92551728

Frequently Asked Questions

What is the IUPAC name of 11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 98079945) is 11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(C1CC1)N1CCc2nc3cc([C@H]4CCCCN4Cc4ccc(F)cc4)[nH]n3c(=O)c2C1.
What is the InChIKey of 11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is AWPKBDAYYZHEKO-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28FN5O2/c26-18-8-4-16(5-9-18)14-29-11-2-1-3-22(29)21-13-23-27-20-10-12-30(24(32)17-6-7-17)15-19(20)25(33)31(23)28-21/h4-5,8-9,13,17,22,28H,1-3,6-7,10-12,14-15H2/t22-/m1/s1.
What are the key properties of 11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 449.53 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 98079945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).