(1S,2R,6S)-17-ethyl-4-methyl-13-oxa-4-azatetracyclo[12.4.1.02,6.07,12]nonadeca-7,9,11,15,17-pentaen-5-one

C20H23NO2 — CID 144548878

IUPAC(1S,2R,6S)-17-ethyl-4-methyl-13-oxa-4-azatetracyclo[12.4.1.02,6.07,12]nonadeca-7,9,11,15,17-pentaen-5-one
SMILESCCC1=C[C@@H]2CC(C=C1)Oc1ccccc1[C@H]1C(=O)N(C)C[C@H]21
InChIInChI=1S/C20H23NO2/c1-3-13-8-9-15-11-14(10-13)17-12-21(2)20(22)19(17)16-6-4-5-7-18(16)23-15/h4-10,14-15,17,19H,3,11-12H2,1-2H3/t14-,15?,17-,19-/m1/s1
InChIKeyBREVTJLMLCOWCU-PQACXDNCSA-N
MW309.41 g/mol
LogP3.53
Rot. Bonds1

About (1S,2R,6S)-17-ethyl-4-methyl-13-oxa-4-azatetracyclo[12.4.1.02,6.07,12]nonadeca-7,9,11,15,17-pentaen-5-one

(1S,2R,6S)-17-ethyl-4-methyl-13-oxa-4-azatetracyclo[12.4.1.02,6.07,12]nonadeca-7,9,11,15,17-pentaen-5-one (PubChem CID 144548878) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (1S,2R,6S)-17-ethyl-4-methyl-13-oxa-4-azatetracyclo[12.4.1.02,6.07,12]nonadeca-7,9,11,15,17-pentaen-5-one.

Molecular Properties

Compound Name(1S,2R,6S)-17-ethyl-4-methyl-13-oxa-4-azatetracyclo[12.4.1.02,6.07,12]nonadeca-7,9,11,15,17-pentaen-5-one
PubChem CID144548878
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name(1S,2R,6S)-17-ethyl-4-methyl-13-oxa-4-azatetracyclo[12.4.1.02,6.07,12]nonadeca-7,9,11,15,17-pentaen-5-one
SMILESCCC1=C[C@@H]2CC(C=C1)Oc1ccccc1[C@H]1C(=O)N(C)C[C@H]21
InChIInChI=1S/C20H23NO2/c1-3-13-8-9-15-11-14(10-13)17-12-21(2)20(22)19(17)16-6-4-5-7-18(16)23-15/h4-10,14-15,17,19H,3,11-12H2,1-2H3/t14-,15?,17-,19-/m1/s1
InChIKeyBREVTJLMLCOWCU-PQACXDNCSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R,6S)-17-ethyl-4-methyl-13-oxa-4-azatetracyclo[12.4.1.02,6.07,12]nonadeca-7,9,11,15,17-pentaen-5-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S)-17-ethyl-4-methyl-13-oxa-4-azatetracyclo[12.4.1.02,6.07,12]nonadeca-7,9,11,15,17-pentaen-5-one?
The IUPAC name of (1S,2R,6S)-17-ethyl-4-methyl-13-oxa-4-azatetracyclo[12.4.1.02,6.07,12]nonadeca-7,9,11,15,17-pentaen-5-one (CID 144548878) is (1S,2R,6S)-17-ethyl-4-methyl-13-oxa-4-azatetracyclo[12.4.1.02,6.07,12]nonadeca-7,9,11,15,17-pentaen-5-one.
What is the SMILES notation for (1S,2R,6S)-17-ethyl-4-methyl-13-oxa-4-azatetracyclo[12.4.1.02,6.07,12]nonadeca-7,9,11,15,17-pentaen-5-one?
The canonical SMILES for (1S,2R,6S)-17-ethyl-4-methyl-13-oxa-4-azatetracyclo[12.4.1.02,6.07,12]nonadeca-7,9,11,15,17-pentaen-5-one is CCC1=C[C@@H]2CC(C=C1)Oc1ccccc1[C@H]1C(=O)N(C)C[C@H]21.
What is the InChIKey of (1S,2R,6S)-17-ethyl-4-methyl-13-oxa-4-azatetracyclo[12.4.1.02,6.07,12]nonadeca-7,9,11,15,17-pentaen-5-one?
The InChIKey is BREVTJLMLCOWCU-PQACXDNCSA-N. The full InChI is InChI=1S/C20H23NO2/c1-3-13-8-9-15-11-14(10-13)17-12-21(2)20(22)19(17)16-6-4-5-7-18(16)23-15/h4-10,14-15,17,19H,3,11-12H2,1-2H3/t14-,15?,17-,19-/m1/s1.
What are the key properties of (1S,2R,6S)-17-ethyl-4-methyl-13-oxa-4-azatetracyclo[12.4.1.02,6.07,12]nonadeca-7,9,11,15,17-pentaen-5-one?
(1S,2R,6S)-17-ethyl-4-methyl-13-oxa-4-azatetracyclo[12.4.1.02,6.07,12]nonadeca-7,9,11,15,17-pentaen-5-one has a molecular weight of 309.41 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S)-17-ethyl-4-methyl-13-oxa-4-azatetracyclo[12.4.1.02,6.07,12]nonadeca-7,9,11,15,17-pentaen-5-one is sourced from PubChem (CID 144548878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).