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

C13H23FN4O — CID 176572132

IUPAC6-fluoro-2-(propan-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESCC(C)NC1NC2CC(F)CC3C(=O)NCCN1C23
InChIInChI=1S/C13H23FN4O/c1-7(2)16-13-17-10-6-8(14)5-9-11(10)18(13)4-3-15-12(9)19/h7-11,13,16-17H,3-6H2,1-2H3,(H,15,19)
InChIKeyUOAWNSFNROUAHF-UHFFFAOYSA-N
MW270.35 g/mol
LogP-0.21
Rot. Bonds2

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

6-fluoro-2-(propan-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (PubChem CID 176572132) has the molecular formula C13H23FN4O and a molecular weight of 270.35 g/mol. Its IUPAC name is 6-fluoro-2-(propan-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.

Molecular Properties

Compound Name6-fluoro-2-(propan-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
PubChem CID176572132
Molecular FormulaC13H23FN4O
Molecular Weight270.35 g/mol
Exact Mass270.19
IUPAC Name6-fluoro-2-(propan-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESCC(C)NC1NC2CC(F)CC3C(=O)NCCN1C23
InChIInChI=1S/C13H23FN4O/c1-7(2)16-13-17-10-6-8(14)5-9-11(10)18(13)4-3-15-12(9)19/h7-11,13,16-17H,3-6H2,1-2H3,(H,15,19)
InChIKeyUOAWNSFNROUAHF-UHFFFAOYSA-N
XLogP-0.21
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-fluoro-2-(propan-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one with MolForge

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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
(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 6-fluoro-2-(propan-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The IUPAC name of 6-fluoro-2-(propan-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (CID 176572132) is 6-fluoro-2-(propan-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.
What is the SMILES notation for 6-fluoro-2-(propan-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The canonical SMILES for 6-fluoro-2-(propan-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is CC(C)NC1NC2CC(F)CC3C(=O)NCCN1C23.
What is the InChIKey of 6-fluoro-2-(propan-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The InChIKey is UOAWNSFNROUAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FN4O/c1-7(2)16-13-17-10-6-8(14)5-9-11(10)18(13)4-3-15-12(9)19/h7-11,13,16-17H,3-6H2,1-2H3,(H,15,19).
What are the key properties of 6-fluoro-2-(propan-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
6-fluoro-2-(propan-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one has a molecular weight of 270.35 g/mol, XLogP of -0.21, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(propan-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is sourced from PubChem (CID 176572132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).