(1R,2R,3S,5R,6S,9S,11R)-3,5-dimethyl-6-phenyl-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-4,8-dione

C20H21NO3 — CID 101498513

IUPAC(1R,2R,3S,5R,6S,9S,11R)-3,5-dimethyl-6-phenyl-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-4,8-dione
SMILESC[C@@H]1C(=O)[C@H](C)[C@@H](c2ccccc2)N2C(=O)[C@H]3C[C@@H]4C=C[C@]3(O4)[C@@H]12
InChIInChI=1S/C20H21NO3/c1-11-16(13-6-4-3-5-7-13)21-18(12(2)17(11)22)20-9-8-14(24-20)10-15(20)19(21)23/h3-9,11-12,14-16,18H,10H2,1-2H3/t11-,12-,14+,15-,16+,18-,20-/m1/s1
InChIKeyZFPRUZCUZMAEBG-JQRQHIIWSA-N
MW323.39 g/mol
LogP2.51
Rot. Bonds1

About (1R,2R,3S,5R,6S,9S,11R)-3,5-dimethyl-6-phenyl-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-4,8-dione

(1R,2R,3S,5R,6S,9S,11R)-3,5-dimethyl-6-phenyl-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-4,8-dione (PubChem CID 101498513) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (1R,2R,3S,5R,6S,9S,11R)-3,5-dimethyl-6-phenyl-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-4,8-dione.

Molecular Properties

Compound Name(1R,2R,3S,5R,6S,9S,11R)-3,5-dimethyl-6-phenyl-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-4,8-dione
PubChem CID101498513
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(1R,2R,3S,5R,6S,9S,11R)-3,5-dimethyl-6-phenyl-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-4,8-dione
SMILESC[C@@H]1C(=O)[C@H](C)[C@@H](c2ccccc2)N2C(=O)[C@H]3C[C@@H]4C=C[C@]3(O4)[C@@H]12
InChIInChI=1S/C20H21NO3/c1-11-16(13-6-4-3-5-7-13)21-18(12(2)17(11)22)20-9-8-14(24-20)10-15(20)19(21)23/h3-9,11-12,14-16,18H,10H2,1-2H3/t11-,12-,14+,15-,16+,18-,20-/m1/s1
InChIKeyZFPRUZCUZMAEBG-JQRQHIIWSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,3S,5R,6S,9S,11R)-3,5-dimethyl-6-phenyl-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-4,8-dione with MolForge

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Related Compounds

(1S,2S,3S,5R,6S,9S,10R,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate
CID 11874525
methyl (1S,2S,3S,5S,6S,9S,10R,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate
CID 11874567
(3R,4S)-1-methyl-3,4-diphenylazetidin-2-one
CID 122372873
4,8,9,10-tetraphenyl-1,3-diazatricyclo[5.1.1.13,5]decan-6-one
CID 2829339
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CID 16737018
ethyl (2S,3R,5R,6R)-3,5-dimethyl-4-oxo-2,6-diphenylpiperidine-1-carboxylate
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CID 123354245
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CID 98624727
1,3-dimethyl-4-phenyl-3,4-dihydroquinolin-2-one
CID 20689381
(1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one
CID 98127168
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5R,6S,9S,11R)-3,5-dimethyl-6-phenyl-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-4,8-dione?
The IUPAC name of (1R,2R,3S,5R,6S,9S,11R)-3,5-dimethyl-6-phenyl-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-4,8-dione (CID 101498513) is (1R,2R,3S,5R,6S,9S,11R)-3,5-dimethyl-6-phenyl-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-4,8-dione.
What is the SMILES notation for (1R,2R,3S,5R,6S,9S,11R)-3,5-dimethyl-6-phenyl-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-4,8-dione?
The canonical SMILES for (1R,2R,3S,5R,6S,9S,11R)-3,5-dimethyl-6-phenyl-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-4,8-dione is C[C@@H]1C(=O)[C@H](C)[C@@H](c2ccccc2)N2C(=O)[C@H]3C[C@@H]4C=C[C@]3(O4)[C@@H]12.
What is the InChIKey of (1R,2R,3S,5R,6S,9S,11R)-3,5-dimethyl-6-phenyl-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-4,8-dione?
The InChIKey is ZFPRUZCUZMAEBG-JQRQHIIWSA-N. The full InChI is InChI=1S/C20H21NO3/c1-11-16(13-6-4-3-5-7-13)21-18(12(2)17(11)22)20-9-8-14(24-20)10-15(20)19(21)23/h3-9,11-12,14-16,18H,10H2,1-2H3/t11-,12-,14+,15-,16+,18-,20-/m1/s1.
What are the key properties of (1R,2R,3S,5R,6S,9S,11R)-3,5-dimethyl-6-phenyl-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-4,8-dione?
(1R,2R,3S,5R,6S,9S,11R)-3,5-dimethyl-6-phenyl-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-4,8-dione has a molecular weight of 323.39 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5R,6S,9S,11R)-3,5-dimethyl-6-phenyl-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-4,8-dione is sourced from PubChem (CID 101498513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).