(12S)-2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

C15H23F3N4O — CID 176572184

IUPAC(12S)-2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESC[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCC(F)(F)C4)N1C32
InChIInChI=1S/C15H23F3N4O/c1-8-6-19-13(23)10-4-9(16)5-11-12(10)22(8)14(20-11)21-3-2-15(17,18)7-21/h8-12,14,20H,2-7H2,1H3,(H,19,23)/t8-,9?,10?,11?,12?,14?/m0/s1
InChIKeyBZXCZYLJHYVJPC-WNVRAWIISA-N
MW332.37 g/mol
LogP0.52
Rot. Bonds1

About (12S)-2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

(12S)-2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (PubChem CID 176572184) has the molecular formula C15H23F3N4O and a molecular weight of 332.37 g/mol. Its IUPAC name is (12S)-2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.

Molecular Properties

Compound Name(12S)-2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
PubChem CID176572184
Molecular FormulaC15H23F3N4O
Molecular Weight332.37 g/mol
Exact Mass332.18
IUPAC Name(12S)-2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESC[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCC(F)(F)C4)N1C32
InChIInChI=1S/C15H23F3N4O/c1-8-6-19-13(23)10-4-9(16)5-11-12(10)22(8)14(20-11)21-3-2-15(17,18)7-21/h8-12,14,20H,2-7H2,1H3,(H,19,23)/t8-,9?,10?,11?,12?,14?/m0/s1
InChIKeyBZXCZYLJHYVJPC-WNVRAWIISA-N
XLogP0.52
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 50.52
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 (12S)-2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The IUPAC name of (12S)-2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (CID 176572184) is (12S)-2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.
What is the SMILES notation for (12S)-2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The canonical SMILES for (12S)-2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is C[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCC(F)(F)C4)N1C32.
What is the InChIKey of (12S)-2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The InChIKey is BZXCZYLJHYVJPC-WNVRAWIISA-N. The full InChI is InChI=1S/C15H23F3N4O/c1-8-6-19-13(23)10-4-9(16)5-11-12(10)22(8)14(20-11)21-3-2-15(17,18)7-21/h8-12,14,20H,2-7H2,1H3,(H,19,23)/t8-,9?,10?,11?,12?,14?/m0/s1.
What are the key properties of (12S)-2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
(12S)-2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one has a molecular weight of 332.37 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is sourced from PubChem (CID 176572184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).