2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

C14H21F3N4O — CID 176572173

IUPAC2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESO=C1NCCN2C3C(CC(F)CC13)NC2N1CCC(F)(F)C1
InChIInChI=1S/C14H21F3N4O/c15-8-5-9-11-10(6-8)19-13(20-3-1-14(16,17)7-20)21(11)4-2-18-12(9)22/h8-11,13,19H,1-7H2,(H,18,22)
InChIKeyXAZUQHYPFIYSHN-UHFFFAOYSA-N
MW318.34 g/mol
LogP0.13
Rot. Bonds1

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

2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (PubChem CID 176572173) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
PubChem CID176572173
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESO=C1NCCN2C3C(CC(F)CC13)NC2N1CCC(F)(F)C1
InChIInChI=1S/C14H21F3N4O/c15-8-5-9-11-10(6-8)19-13(20-3-1-14(16,17)7-20)21(11)4-2-18-12(9)22/h8-11,13,19H,1-7H2,(H,18,22)
InChIKeyXAZUQHYPFIYSHN-UHFFFAOYSA-N
XLogP0.13
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Ethylamino)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572122
2-[1-(6-Fluoro-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl)piperidin-3-yl]acetonitrile
CID 176572123
12-Cyclopropyl-6-fluoro-2-pyrrolidin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572125
6-Fluoro-2-(propan-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572132
(3S)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidine-3-carbonitrile
CID 176572136
6-Fluoro-2-(3-imidazolidin-1-ylazetidin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572142
(12S)-6-fluoro-12-methyl-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572148
2-[(3R)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidin-3-yl]acetonitrile
CID 176572152
(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
(12S)-6-fluoro-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572171

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (CID 176572173) is 2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is O=C1NCCN2C3C(CC(F)CC13)NC2N1CCC(F)(F)C1.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The InChIKey is XAZUQHYPFIYSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O/c15-8-5-9-11-10(6-8)19-13(20-3-1-14(16,17)7-20)21(11)4-2-18-12(9)22/h8-11,13,19H,1-7H2,(H,18,22).
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one has a molecular weight of 318.34 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is sourced from PubChem (CID 176572173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).