(1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-[(E)-prop-1-enyl]-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one

C24H31NO2 — CID 101164782

IUPAC(1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-[(E)-prop-1-enyl]-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one
SMILESC/C=C/N1C(=O)[C@H]2O[C@]3(C)C[C@H]4[C@@H](C[C@@H]3[C@H](Cc3ccccc3)[C@H]21)C4(C)C
InChIInChI=1S/C24H31NO2/c1-5-11-25-20-16(12-15-9-7-6-8-10-15)17-13-18-19(23(18,2)3)14-24(17,4)27-21(20)22(25)26/h5-11,16-21H,12-14H2,1-4H3/b11-5+/t16-,17+,18+,19-,20+,21-,24+/m0/s1
InChIKeyQOLJTUPOBKNFNW-QEJLDPMHSA-N
MW365.52 g/mol
LogP4.43
Rot. Bonds3

About (1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-[(E)-prop-1-enyl]-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one

(1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-[(E)-prop-1-enyl]-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one (PubChem CID 101164782) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-[(E)-prop-1-enyl]-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one.

Molecular Properties

Compound Name(1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-[(E)-prop-1-enyl]-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one
PubChem CID101164782
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name(1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-[(E)-prop-1-enyl]-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one
SMILESC/C=C/N1C(=O)[C@H]2O[C@]3(C)C[C@H]4[C@@H](C[C@@H]3[C@H](Cc3ccccc3)[C@H]21)C4(C)C
InChIInChI=1S/C24H31NO2/c1-5-11-25-20-16(12-15-9-7-6-8-10-15)17-13-18-19(23(18,2)3)14-24(17,4)27-21(20)22(25)26/h5-11,16-21H,12-14H2,1-4H3/b11-5+/t16-,17+,18+,19-,20+,21-,24+/m0/s1
InChIKeyQOLJTUPOBKNFNW-QEJLDPMHSA-N
XLogP4.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-[(E)-prop-1-enyl]-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one with MolForge

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Related Compounds

(1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-phenyl-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one
CID 101164788
1-(6-benzyl-3-tricyclo[3.3.1.03,7]nonanyl)ethanone
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(1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one
CID 102040133
2-benzyl-4,4-dimethyloxolane
CID 102308399
1-benzyl-5,5-dimethyl-3-(trimethyl-λ4-sulfanyl)pyrrolidin-2-one
CID 146176601
3,5-dibenzyl-2,2-dimethylimidazolidin-4-one
CID 69255258
2-benzyl-1,3,3-trimethylpiperidin-4-one
CID 21448643
1-benzyl-4,4-dimethylazetidine-2-carboxylic acid
CID 155126918
(3R,6S,7aS)-6-benzyl-3-methyl-3-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 10662518
(1S,2R,6S,8S,10R)-4-benzyl-8,10-dimethyl-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione
CID 59968357
(6S,7aR)-6-benzyl-3,3,7a-trimethyl-6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 15362452
(4R,6R)-6-benzyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 42600180

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-[(E)-prop-1-enyl]-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one?
The IUPAC name of (1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-[(E)-prop-1-enyl]-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one (CID 101164782) is (1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-[(E)-prop-1-enyl]-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one.
What is the SMILES notation for (1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-[(E)-prop-1-enyl]-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one?
The canonical SMILES for (1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-[(E)-prop-1-enyl]-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one is C/C=C/N1C(=O)[C@H]2O[C@]3(C)C[C@H]4[C@@H](C[C@@H]3[C@H](Cc3ccccc3)[C@H]21)C4(C)C.
What is the InChIKey of (1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-[(E)-prop-1-enyl]-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one?
The InChIKey is QOLJTUPOBKNFNW-QEJLDPMHSA-N. The full InChI is InChI=1S/C24H31NO2/c1-5-11-25-20-16(12-15-9-7-6-8-10-15)17-13-18-19(23(18,2)3)14-24(17,4)27-21(20)22(25)26/h5-11,16-21H,12-14H2,1-4H3/b11-5+/t16-,17+,18+,19-,20+,21-,24+/m0/s1.
What are the key properties of (1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-[(E)-prop-1-enyl]-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one?
(1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-[(E)-prop-1-enyl]-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one has a molecular weight of 365.52 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-[(E)-prop-1-enyl]-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one is sourced from PubChem (CID 101164782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).