2-[4-(5-chloropiperidin-2-yl)piperazin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

C19H32ClFN6O — CID 176572202

IUPAC2-[4-(5-chloropiperidin-2-yl)piperazin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESO=C1NCCN2C3C(CC(F)CC13)NC2N1CCN(C2CCC(Cl)CN2)CC1
InChIInChI=1S/C19H32ClFN6O/c20-12-1-2-16(23-11-12)25-5-7-26(8-6-25)19-24-15-10-13(21)9-14-17(15)27(19)4-3-22-18(14)28/h12-17,19,23-24H,1-11H2,(H,22,28)
InChIKeyMXECVLLHAWPEDR-UHFFFAOYSA-N
MW414.96 g/mol
LogP-0.28
Rot. Bonds2

About 2-[4-(5-chloropiperidin-2-yl)piperazin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

2-[4-(5-chloropiperidin-2-yl)piperazin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (PubChem CID 176572202) has the molecular formula C19H32ClFN6O and a molecular weight of 414.96 g/mol. Its IUPAC name is 2-[4-(5-chloropiperidin-2-yl)piperazin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.

Molecular Properties

Compound Name2-[4-(5-chloropiperidin-2-yl)piperazin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
PubChem CID176572202
Molecular FormulaC19H32ClFN6O
Molecular Weight414.96 g/mol
Exact Mass414.23
IUPAC Name2-[4-(5-chloropiperidin-2-yl)piperazin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESO=C1NCCN2C3C(CC(F)CC13)NC2N1CCN(C2CCC(Cl)CN2)CC1
InChIInChI=1S/C19H32ClFN6O/c20-12-1-2-16(23-11-12)25-5-7-26(8-6-25)19-24-15-10-13(21)9-14-17(15)27(19)4-3-22-18(14)28/h12-17,19,23-24H,1-11H2,(H,22,28)
InChIKeyMXECVLLHAWPEDR-UHFFFAOYSA-N
XLogP-0.28
TPSA62.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

9-amino-4-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide
CID 123360503
(12S)-6-fluoro-12-methyl-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572148
(12S)-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572155
2-[3-[2-(Dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572162
(12S)-6-fluoro-12-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572168
(11R)-6-fluoro-11-methyl-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572177
(11R)-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572180
(12S)-6-fluoro-12-methyl-2-(4-methylpiperazin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572183
6-Fluoro-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572194
6-Fluoro-2-[2-(1-methylpiperidin-2-yl)ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572201
(12S)-2-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572205
(12S)-6-fluoro-12-methyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572213

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloropiperidin-2-yl)piperazin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The IUPAC name of 2-[4-(5-chloropiperidin-2-yl)piperazin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (CID 176572202) is 2-[4-(5-chloropiperidin-2-yl)piperazin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.
What is the SMILES notation for 2-[4-(5-chloropiperidin-2-yl)piperazin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The canonical SMILES for 2-[4-(5-chloropiperidin-2-yl)piperazin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is O=C1NCCN2C3C(CC(F)CC13)NC2N1CCN(C2CCC(Cl)CN2)CC1.
What is the InChIKey of 2-[4-(5-chloropiperidin-2-yl)piperazin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The InChIKey is MXECVLLHAWPEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClFN6O/c20-12-1-2-16(23-11-12)25-5-7-26(8-6-25)19-24-15-10-13(21)9-14-17(15)27(19)4-3-22-18(14)28/h12-17,19,23-24H,1-11H2,(H,22,28).
What are the key properties of 2-[4-(5-chloropiperidin-2-yl)piperazin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
2-[4-(5-chloropiperidin-2-yl)piperazin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one has a molecular weight of 414.96 g/mol, XLogP of -0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloropiperidin-2-yl)piperazin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is sourced from PubChem (CID 176572202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).