(1S,5R)-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C15H17F3N2O3 — CID 137338024

IUPAC(1S,5R)-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(Cc1cccc(OC(F)(F)F)c1)C2
InChIInChI=1S/C15H17F3N2O3/c16-15(17,18)23-13-3-1-2-10(4-13)5-20-6-11-8-22-9-12(7-20)19-14(11)21/h1-4,11-12H,5-9H2,(H,19,21)/t11-,12+/m1/s1
InChIKeyAWIZGNWCDAOABG-NEPJUHHUSA-N
MW330.31 g/mol
LogP1.53
Rot. Bonds3

About (1S,5R)-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 137338024) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is (1S,5R)-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID137338024
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Name(1S,5R)-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(Cc1cccc(OC(F)(F)F)c1)C2
InChIInChI=1S/C15H17F3N2O3/c16-15(17,18)23-13-3-1-2-10(4-13)5-20-6-11-8-22-9-12(7-20)19-14(11)21/h1-4,11-12H,5-9H2,(H,19,21)/t11-,12+/m1/s1
InChIKeyAWIZGNWCDAOABG-NEPJUHHUSA-N
XLogP1.53
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-7-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155910897
(1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135091806
(1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70726684
(1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135116512
1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 103840745
(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155918308
(1S,5R)-7-[(2-methoxypyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155914255
(1S,5R)-7-[(6-methoxy-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155910832
7-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 75515100
(1S,5R)-7-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135099797
(4aS,9aS)-4-benzyl-7-[[3-(trifluoromethoxy)phenyl]methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134805514
4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 107104811

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 137338024) is (1S,5R)-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@@H]2COC[C@H]1CN(Cc1cccc(OC(F)(F)F)c1)C2.
What is the InChIKey of (1S,5R)-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is AWIZGNWCDAOABG-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c16-15(17,18)23-13-3-1-2-10(4-13)5-20-6-11-8-22-9-12(7-20)19-14(11)21/h1-4,11-12H,5-9H2,(H,19,21)/t11-,12+/m1/s1.
What are the key properties of (1S,5R)-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 330.31 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 137338024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).