2-[1-(6-fluoro-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl)piperidin-3-yl]acetonitrile

C17H26FN5O — CID 176572123

IUPAC2-[1-(6-fluoro-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl)piperidin-3-yl]acetonitrile
SMILESN#CCC1CCCN(C2NC3CC(F)CC4C(=O)NCCN2C34)C1
InChIInChI=1S/C17H26FN5O/c18-12-8-13-15-14(9-12)21-17(23(15)7-5-20-16(13)24)22-6-1-2-11(10-22)3-4-19/h11-15,17,21H,1-3,5-10H2,(H,20,24)
InChIKeyPBOWIHLXQGKLAP-UHFFFAOYSA-N
MW335.43 g/mol
LogP0.42
Rot. Bonds2

About 2-[1-(6-fluoro-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl)piperidin-3-yl]acetonitrile

2-[1-(6-fluoro-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl)piperidin-3-yl]acetonitrile (PubChem CID 176572123) has the molecular formula C17H26FN5O and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[1-(6-fluoro-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl)piperidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(6-fluoro-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl)piperidin-3-yl]acetonitrile
PubChem CID176572123
Molecular FormulaC17H26FN5O
Molecular Weight335.43 g/mol
Exact Mass335.21
IUPAC Name2-[1-(6-fluoro-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl)piperidin-3-yl]acetonitrile
SMILESN#CCC1CCCN(C2NC3CC(F)CC4C(=O)NCCN2C34)C1
InChIInChI=1S/C17H26FN5O/c18-12-8-13-15-14(9-12)21-17(23(15)7-5-20-16(13)24)22-6-1-2-11(10-22)3-4-19/h11-15,17,21H,1-3,5-10H2,(H,20,24)
InChIKeyPBOWIHLXQGKLAP-UHFFFAOYSA-N
XLogP0.42
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Ethylamino)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572122
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
(12S)-12-ethyl-6-fluoro-2-morpholin-4-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572138
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
(12S)-6-fluoro-12-methyl-2-(oxan-4-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572149
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
(11R)-6-fluoro-11-methyl-2-morpholin-4-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572156
2-[3-[2-(Dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572162

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-fluoro-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl)piperidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(6-fluoro-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl)piperidin-3-yl]acetonitrile (CID 176572123) is 2-[1-(6-fluoro-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl)piperidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(6-fluoro-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl)piperidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(6-fluoro-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl)piperidin-3-yl]acetonitrile is N#CCC1CCCN(C2NC3CC(F)CC4C(=O)NCCN2C34)C1.
What is the InChIKey of 2-[1-(6-fluoro-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl)piperidin-3-yl]acetonitrile?
The InChIKey is PBOWIHLXQGKLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN5O/c18-12-8-13-15-14(9-12)21-17(23(15)7-5-20-16(13)24)22-6-1-2-11(10-22)3-4-19/h11-15,17,21H,1-3,5-10H2,(H,20,24).
What are the key properties of 2-[1-(6-fluoro-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl)piperidin-3-yl]acetonitrile?
2-[1-(6-fluoro-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl)piperidin-3-yl]acetonitrile has a molecular weight of 335.43 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-fluoro-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl)piperidin-3-yl]acetonitrile is sourced from PubChem (CID 176572123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).