6-butyl-5-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C31H36FN5O3 — CID 90616834

IUPAC6-butyl-5-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCCCCn1c(C(=O)N2CCC(N3CCC(Oc4ccccc4F)CC3)CC2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C31H36FN5O3/c1-2-3-15-36-26(21-24-29(36)33-28-10-6-7-16-37(28)30(24)38)31(39)35-17-11-22(12-18-35)34-19-13-23(14-20-34)40-27-9-5-4-8-25(27)32/h4-10,16,21-23H,2-3,11-15,17-20H2,1H3
InChIKeySCGJEDSWORHBDG-UHFFFAOYSA-N
MW545.66 g/mol
LogP4.74
Rot. Bonds7

About 6-butyl-5-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

6-butyl-5-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 90616834) has the molecular formula C31H36FN5O3 and a molecular weight of 545.66 g/mol. Its IUPAC name is 6-butyl-5-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name6-butyl-5-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID90616834
Molecular FormulaC31H36FN5O3
Molecular Weight545.66 g/mol
Exact Mass545.28
IUPAC Name6-butyl-5-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCCCCn1c(C(=O)N2CCC(N3CCC(Oc4ccccc4F)CC3)CC2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C31H36FN5O3/c1-2-3-15-36-26(21-24-29(36)33-28-10-6-7-16-37(28)30(24)38)31(39)35-17-11-22(12-18-35)34-19-13-23(14-20-34)40-27-9-5-4-8-25(27)32/h4-10,16,21-23H,2-3,11-15,17-20H2,1H3
InChIKeySCGJEDSWORHBDG-UHFFFAOYSA-N
XLogP4.74
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-butyl-5-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one with MolForge

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Related Compounds

3-(4-[(1-Cyclobutyl-4-piperidinyl)oxy]phenyl)-2-methylpyrido[2,3-d]pyrimidin-4(3H)-one
CID 11610816
US10343992, Example 26
CID 122590618
US10343992, Example 22
CID 122590675
1-methyl-4-oxo-N-[4-(trifluoromethoxy)phenyl]-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 3671151
N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-(4-fluorobutoxy)-N-[(1-methylpiperidin-4-yl)methyl]butanamide
CID 155530475
US11390584, Example 22
CID 165414443
N-[2-(2-methoxyphenyl)ethyl]-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 3600778
N-[2-(4-methoxyphenyl)ethyl]-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 3600780
N-(4-methoxyphenethyl)-1-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 3659392
N-ethyl-6-[4-(3-fluorophenoxy)-1-piperidinyl]-N-methylnicotinamide
CID 70756640
US11390584, Example 26
CID 165414447
[4-(2,4-Difluorophenoxy)piperidin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone
CID 57444966

Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 6-butyl-5-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 90616834) is 6-butyl-5-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 6-butyl-5-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 6-butyl-5-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is CCCCn1c(C(=O)N2CCC(N3CCC(Oc4ccccc4F)CC3)CC2)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of 6-butyl-5-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is SCGJEDSWORHBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O3/c1-2-3-15-36-26(21-24-29(36)33-28-10-6-7-16-37(28)30(24)38)31(39)35-17-11-22(12-18-35)34-19-13-23(14-20-34)40-27-9-5-4-8-25(27)32/h4-10,16,21-23H,2-3,11-15,17-20H2,1H3.
What are the key properties of 6-butyl-5-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
6-butyl-5-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 545.66 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 90616834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).