(1R,5S,8S,9R)-9-(4-nitrophenyl)-5-phenyl-3,10,11-trioxa-6-azatricyclo[6.2.1.01,6]undecan-7-one

C19H16N2O6 — CID 11089908

IUPAC(1R,5S,8S,9R)-9-(4-nitrophenyl)-5-phenyl-3,10,11-trioxa-6-azatricyclo[6.2.1.01,6]undecan-7-one
SMILESO=C1[C@H]2O[C@@]3(COC[C@H](c4ccccc4)N13)O[C@@H]2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O6/c22-18-17-16(13-6-8-14(9-7-13)21(23)24)26-19(27-17)11-25-10-15(20(18)19)12-4-2-1-3-5-12/h1-9,15-17H,10-11H2/t15-,16-,17+,19-/m1/s1
InChIKeyASYLRALSQHUGNY-VXIBKDFQSA-N
MW368.35 g/mol
LogP2.32
Rot. Bonds3

About (1R,5S,8S,9R)-9-(4-nitrophenyl)-5-phenyl-3,10,11-trioxa-6-azatricyclo[6.2.1.01,6]undecan-7-one

(1R,5S,8S,9R)-9-(4-nitrophenyl)-5-phenyl-3,10,11-trioxa-6-azatricyclo[6.2.1.01,6]undecan-7-one (PubChem CID 11089908) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is (1R,5S,8S,9R)-9-(4-nitrophenyl)-5-phenyl-3,10,11-trioxa-6-azatricyclo[6.2.1.01,6]undecan-7-one.

Molecular Properties

Compound Name(1R,5S,8S,9R)-9-(4-nitrophenyl)-5-phenyl-3,10,11-trioxa-6-azatricyclo[6.2.1.01,6]undecan-7-one
PubChem CID11089908
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name(1R,5S,8S,9R)-9-(4-nitrophenyl)-5-phenyl-3,10,11-trioxa-6-azatricyclo[6.2.1.01,6]undecan-7-one
SMILESO=C1[C@H]2O[C@@]3(COC[C@H](c4ccccc4)N13)O[C@@H]2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O6/c22-18-17-16(13-6-8-14(9-7-13)21(23)24)26-19(27-17)11-25-10-15(20(18)19)12-4-2-1-3-5-12/h1-9,15-17H,10-11H2/t15-,16-,17+,19-/m1/s1
InChIKeyASYLRALSQHUGNY-VXIBKDFQSA-N
XLogP2.32
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-3-(4-nitrophenyl)oxiran-2-yl]-[(2R,4R)-4-phenyl-2-propyl-1,3-oxazolidin-3-yl]methanone
CID 72197181
[(2R,3S)-3-(4-nitrophenyl)oxiran-2-yl]-[(2S,4R)-4-phenyl-2-propyl-1,3-oxazolidin-3-yl]methanone
CID 72197182
9-Benzyl-3-methyl-7-(4-nitrophenyl)-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione
CID 162403266
6-[(4-Nitrophenyl)methyl]spiro[1,3-dioxolane-2,3'-indoline]-7-one
CID 17138887
(1R,4R,7S,8R,11R)-3,3-dimethyl-8-(4-nitrophenyl)-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 24759409
(1S,5S,8S,9R)-9-(4-nitrophenyl)-5-phenyl-3,10,11-trioxa-6-azatricyclo[6.2.1.01,6]undecan-7-one
CID 101703759
(1S,5S,8S,9R)-9-(4-nitrophenyl)-5-phenyl-3,10,11-trioxa-6-azatricyclo[6.2.1.01,6]undecane-2,7-dione
CID 101703760

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S,9R)-9-(4-nitrophenyl)-5-phenyl-3,10,11-trioxa-6-azatricyclo[6.2.1.01,6]undecan-7-one?
The IUPAC name of (1R,5S,8S,9R)-9-(4-nitrophenyl)-5-phenyl-3,10,11-trioxa-6-azatricyclo[6.2.1.01,6]undecan-7-one (CID 11089908) is (1R,5S,8S,9R)-9-(4-nitrophenyl)-5-phenyl-3,10,11-trioxa-6-azatricyclo[6.2.1.01,6]undecan-7-one.
What is the SMILES notation for (1R,5S,8S,9R)-9-(4-nitrophenyl)-5-phenyl-3,10,11-trioxa-6-azatricyclo[6.2.1.01,6]undecan-7-one?
The canonical SMILES for (1R,5S,8S,9R)-9-(4-nitrophenyl)-5-phenyl-3,10,11-trioxa-6-azatricyclo[6.2.1.01,6]undecan-7-one is O=C1[C@H]2O[C@@]3(COC[C@H](c4ccccc4)N13)O[C@@H]2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1R,5S,8S,9R)-9-(4-nitrophenyl)-5-phenyl-3,10,11-trioxa-6-azatricyclo[6.2.1.01,6]undecan-7-one?
The InChIKey is ASYLRALSQHUGNY-VXIBKDFQSA-N. The full InChI is InChI=1S/C19H16N2O6/c22-18-17-16(13-6-8-14(9-7-13)21(23)24)26-19(27-17)11-25-10-15(20(18)19)12-4-2-1-3-5-12/h1-9,15-17H,10-11H2/t15-,16-,17+,19-/m1/s1.
What are the key properties of (1R,5S,8S,9R)-9-(4-nitrophenyl)-5-phenyl-3,10,11-trioxa-6-azatricyclo[6.2.1.01,6]undecan-7-one?
(1R,5S,8S,9R)-9-(4-nitrophenyl)-5-phenyl-3,10,11-trioxa-6-azatricyclo[6.2.1.01,6]undecan-7-one has a molecular weight of 368.35 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8S,9R)-9-(4-nitrophenyl)-5-phenyl-3,10,11-trioxa-6-azatricyclo[6.2.1.01,6]undecan-7-one is sourced from PubChem (CID 11089908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).