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

C25H28FN5O2 — CID 98079494

IUPAC11-(cyclopropanecarbonyl)-5-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(C1CC1)N1CCc2nc3cc(C4CCN(Cc5ccccc5F)CC4)[nH]n3c(=O)c2C1
InChIInChI=1S/C25H28FN5O2/c26-20-4-2-1-3-18(20)14-29-10-7-16(8-11-29)22-13-23-27-21-9-12-30(24(32)17-5-6-17)15-19(21)25(33)31(23)28-22/h1-4,13,16-17,28H,5-12,14-15H2
InChIKeyRTHXXBPPZFNIRG-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.84
Rot. Bonds4

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

11-(cyclopropanecarbonyl)-5-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 98079494) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 11-(cyclopropanecarbonyl)-5-[1-[(2-fluorophenyl)methyl]piperidin-4-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-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID98079494
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name11-(cyclopropanecarbonyl)-5-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(C1CC1)N1CCc2nc3cc(C4CCN(Cc5ccccc5F)CC4)[nH]n3c(=O)c2C1
InChIInChI=1S/C25H28FN5O2/c26-20-4-2-1-3-18(20)14-29-10-7-16(8-11-29)22-13-23-27-21-9-12-30(24(32)17-5-6-17)15-19(21)25(33)31(23)28-22/h1-4,13,16-17,28H,5-12,14-15H2
InChIKeyRTHXXBPPZFNIRG-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

11-[(2-fluorophenyl)methyl]-5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98116335
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
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
5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-11-cyclopentyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92567762
5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92579350
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-(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
5-[1-(cyclohexylmethyl)piperidin-4-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98079515
5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98079843
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-[(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-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92561935

Frequently Asked Questions

What is the IUPAC name of 11-(cyclopropanecarbonyl)-5-[1-[(2-fluorophenyl)methyl]piperidin-4-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-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 98079494) is 11-(cyclopropanecarbonyl)-5-[1-[(2-fluorophenyl)methyl]piperidin-4-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-[1-[(2-fluorophenyl)methyl]piperidin-4-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-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(C1CC1)N1CCc2nc3cc(C4CCN(Cc5ccccc5F)CC4)[nH]n3c(=O)c2C1.
What is the InChIKey of 11-(cyclopropanecarbonyl)-5-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is RTHXXBPPZFNIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c26-20-4-2-1-3-18(20)14-29-10-7-16(8-11-29)22-13-23-27-21-9-12-30(24(32)17-5-6-17)15-19(21)25(33)31(23)28-22/h1-4,13,16-17,28H,5-12,14-15H2.
What are the key properties of 11-(cyclopropanecarbonyl)-5-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(cyclopropanecarbonyl)-5-[1-[(2-fluorophenyl)methyl]piperidin-4-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 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(cyclopropanecarbonyl)-5-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 98079494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).