(1S,9R)-11-benzyl-8-oxa-3,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5-diene

C14H16N4O — CID 168830568

IUPAC(1S,9R)-11-benzyl-8-oxa-3,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5-diene
SMILESc1ccc(CN2C[C@@H]3OCc4n[nH]nc4[C@@H]3C2)cc1
InChIInChI=1S/C14H16N4O/c1-2-4-10(5-3-1)6-18-7-11-13(8-18)19-9-12-14(11)16-17-15-12/h1-5,11,13H,6-9H2,(H,15,16,17)/t11-,13+/m1/s1
InChIKeyQQOZFECFHFASKX-YPMHNXCESA-N
MW256.31 g/mol
LogP1.30
Rot. Bonds2

About (1S,9R)-11-benzyl-8-oxa-3,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5-diene

(1S,9R)-11-benzyl-8-oxa-3,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5-diene (PubChem CID 168830568) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is (1S,9R)-11-benzyl-8-oxa-3,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5-diene.

Molecular Properties

Compound Name(1S,9R)-11-benzyl-8-oxa-3,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5-diene
PubChem CID168830568
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name(1S,9R)-11-benzyl-8-oxa-3,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5-diene
SMILESc1ccc(CN2C[C@@H]3OCc4n[nH]nc4[C@@H]3C2)cc1
InChIInChI=1S/C14H16N4O/c1-2-4-10(5-3-1)6-18-7-11-13(8-18)19-9-12-14(11)16-17-15-12/h1-5,11,13H,6-9H2,(H,15,16,17)/t11-,13+/m1/s1
InChIKeyQQOZFECFHFASKX-YPMHNXCESA-N
XLogP1.30
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
5-benzyl-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-7-carboxylic acid
CID 82380368
(3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole
CID 13307148
(3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
CID 59448433
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
1-benzyl-4-phenylpyrrolidin-3-ol
CID 12044053
(1S,5S,8R)-3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol
CID 98010122
(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane
CID 98061344
2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole
CID 72622975
2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol
CID 70345589

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-benzyl-8-oxa-3,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5-diene?
The IUPAC name of (1S,9R)-11-benzyl-8-oxa-3,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5-diene (CID 168830568) is (1S,9R)-11-benzyl-8-oxa-3,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5-diene.
What is the SMILES notation for (1S,9R)-11-benzyl-8-oxa-3,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5-diene?
The canonical SMILES for (1S,9R)-11-benzyl-8-oxa-3,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5-diene is c1ccc(CN2C[C@@H]3OCc4n[nH]nc4[C@@H]3C2)cc1.
What is the InChIKey of (1S,9R)-11-benzyl-8-oxa-3,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5-diene?
The InChIKey is QQOZFECFHFASKX-YPMHNXCESA-N. The full InChI is InChI=1S/C14H16N4O/c1-2-4-10(5-3-1)6-18-7-11-13(8-18)19-9-12-14(11)16-17-15-12/h1-5,11,13H,6-9H2,(H,15,16,17)/t11-,13+/m1/s1.
What are the key properties of (1S,9R)-11-benzyl-8-oxa-3,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5-diene?
(1S,9R)-11-benzyl-8-oxa-3,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5-diene has a molecular weight of 256.31 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-benzyl-8-oxa-3,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5-diene is sourced from PubChem (CID 168830568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).