(1S,11R)-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C20H27F3N2O2 — CID 110199308

IUPAC(1S,11R)-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(Cc2cccc(OC(F)(F)F)c2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C20H27F3N2O2/c21-20(22,23)27-16-8-5-7-15(13-16)14-25-12-4-2-1-3-11-24-19(26)17-9-6-10-18(17)25/h5,7-8,13,17-18H,1-4,6,9-12,14H2,(H,24,26)/t17-,18+/m1/s1
InChIKeyXYSUGHIRNHNEGR-MSOLQXFVSA-N
MW384.44 g/mol
LogP4.25
Rot. Bonds3

About (1S,11R)-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199308) has the molecular formula C20H27F3N2O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is (1S,11R)-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199308
Molecular FormulaC20H27F3N2O2
Molecular Weight384.44 g/mol
Exact Mass384.20
IUPAC Name(1S,11R)-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(Cc2cccc(OC(F)(F)F)c2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C20H27F3N2O2/c21-20(22,23)27-16-8-5-7-15(13-16)14-25-12-4-2-1-3-11-24-19(26)17-9-6-10-18(17)25/h5,7-8,13,17-18H,1-4,6,9-12,14H2,(H,24,26)/t17-,18+/m1/s1
InChIKeyXYSUGHIRNHNEGR-MSOLQXFVSA-N
XLogP4.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,11R)-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one with MolForge

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Related Compounds

(1S,11R)-2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199304
2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611580
1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611903
(1S,11R)-2-(pyridin-3-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199309
(8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201581
(8aR,11aS)-1-[(2,3-dimethoxyphenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201577
(1S,11R)-2-(1H-indol-4-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199306
2-[(6-methoxy-2-pyridinyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611594
1-[(2-ethoxyphenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611878
(8aR,11aS)-1-[(1-methylindol-3-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201598
2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611579
(8aR,11aS)-1-[2-(3-fluorophenyl)acetyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201533

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199308) is (1S,11R)-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is O=C1NCCCCCCN(Cc2cccc(OC(F)(F)F)c2)[C@H]2CCC[C@@H]12.
What is the InChIKey of (1S,11R)-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is XYSUGHIRNHNEGR-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H27F3N2O2/c21-20(22,23)27-16-8-5-7-15(13-16)14-25-12-4-2-1-3-11-24-19(26)17-9-6-10-18(17)25/h5,7-8,13,17-18H,1-4,6,9-12,14H2,(H,24,26)/t17-,18+/m1/s1.
What are the key properties of (1S,11R)-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 384.44 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).