(1R,5R,8S,10R,11R,14S,16S,17S)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione

C20H25NO3 — CID 90671723

IUPAC(1R,5R,8S,10R,11R,14S,16S,17S)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione
SMILESC=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)C(=O)N[C@H]1O[C@@H]3C[C@@H]24
InChIInChI=1S/C20H25NO3/c1-10-11-4-7-20(15(10)22)13(8-11)19-6-3-5-18(2)12(19)9-14(20)24-17(19)21-16(18)23/h11-14,17H,1,3-9H2,2H3,(H,21,23)/t11-,12+,13-,14+,17-,18+,19-,20+/m0/s1
InChIKeyXLTYSRVDWKERJU-ZXWVEUHBSA-N
MW327.42 g/mol
LogP2.58
Rot. Bonds

About (1R,5R,8S,10R,11R,14S,16S,17S)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione

(1R,5R,8S,10R,11R,14S,16S,17S)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione (PubChem CID 90671723) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (1R,5R,8S,10R,11R,14S,16S,17S)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione.

Molecular Properties

Compound Name(1R,5R,8S,10R,11R,14S,16S,17S)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione
PubChem CID90671723
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(1R,5R,8S,10R,11R,14S,16S,17S)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione
SMILESC=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)C(=O)N[C@H]1O[C@@H]3C[C@@H]24
InChIInChI=1S/C20H25NO3/c1-10-11-4-7-20(15(10)22)13(8-11)19-6-3-5-18(2)12(19)9-14(20)24-17(19)21-16(18)23/h11-14,17H,1,3-9H2,2H3,(H,21,23)/t11-,12+,13-,14+,17-,18+,19-,20+/m0/s1
InChIKeyXLTYSRVDWKERJU-ZXWVEUHBSA-N
XLogP2.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,5R,8S,10R,11R,14S,16S,17S)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,8S,10R,11R,14S,16S,17S)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione?
The IUPAC name of (1R,5R,8S,10R,11R,14S,16S,17S)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione (CID 90671723) is (1R,5R,8S,10R,11R,14S,16S,17S)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione.
What is the SMILES notation for (1R,5R,8S,10R,11R,14S,16S,17S)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione?
The canonical SMILES for (1R,5R,8S,10R,11R,14S,16S,17S)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione is C=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)C(=O)N[C@H]1O[C@@H]3C[C@@H]24.
What is the InChIKey of (1R,5R,8S,10R,11R,14S,16S,17S)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione?
The InChIKey is XLTYSRVDWKERJU-ZXWVEUHBSA-N. The full InChI is InChI=1S/C20H25NO3/c1-10-11-4-7-20(15(10)22)13(8-11)19-6-3-5-18(2)12(19)9-14(20)24-17(19)21-16(18)23/h11-14,17H,1,3-9H2,2H3,(H,21,23)/t11-,12+,13-,14+,17-,18+,19-,20+/m0/s1.
What are the key properties of (1R,5R,8S,10R,11R,14S,16S,17S)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione?
(1R,5R,8S,10R,11R,14S,16S,17S)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione has a molecular weight of 327.42 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8S,10R,11R,14S,16S,17S)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione is sourced from PubChem (CID 90671723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).