(1S,2R,11R,14R,15S,20S)-2,20-dimethyl-18-oxa-6-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-5(10),6,8-trien-17-one

C22H29NO2 — CID 139188626

IUPAC(1S,2R,11R,14R,15S,20S)-2,20-dimethyl-18-oxa-6-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-5(10),6,8-trien-17-one
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@H]4c5cccnc5CC[C@@]43C)[C@@H]1CC(=O)OC2
InChIInChI=1S/C22H29NO2/c1-21-9-7-17-14(18(21)12-20(24)25-13-21)5-6-16-15-4-3-11-23-19(15)8-10-22(16,17)2/h3-4,11,14,16-18H,5-10,12-13H2,1-2H3/t14-,16+,17+,18+,21-,22+/m1/s1
InChIKeyUEHBUSKQRPPUJK-LIMDRZENSA-N
MW339.48 g/mol
LogP4.51
Rot. Bonds

About (1S,2R,11R,14R,15S,20S)-2,20-dimethyl-18-oxa-6-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-5(10),6,8-trien-17-one

(1S,2R,11R,14R,15S,20S)-2,20-dimethyl-18-oxa-6-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-5(10),6,8-trien-17-one (PubChem CID 139188626) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (1S,2R,11R,14R,15S,20S)-2,20-dimethyl-18-oxa-6-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-5(10),6,8-trien-17-one.

Molecular Properties

Compound Name(1S,2R,11R,14R,15S,20S)-2,20-dimethyl-18-oxa-6-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-5(10),6,8-trien-17-one
PubChem CID139188626
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name(1S,2R,11R,14R,15S,20S)-2,20-dimethyl-18-oxa-6-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-5(10),6,8-trien-17-one
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@H]4c5cccnc5CC[C@@]43C)[C@@H]1CC(=O)OC2
InChIInChI=1S/C22H29NO2/c1-21-9-7-17-14(18(21)12-20(24)25-13-21)5-6-16-15-4-3-11-23-19(15)8-10-22(16,17)2/h3-4,11,14,16-18H,5-10,12-13H2,1-2H3/t14-,16+,17+,18+,21-,22+/m1/s1
InChIKeyUEHBUSKQRPPUJK-LIMDRZENSA-N
XLogP4.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,11R,14R,15S,20S)-2,20-dimethyl-18-oxa-6-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-5(10),6,8-trien-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,11R,14R,15S,20S)-2,20-dimethyl-18-oxa-6-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-5(10),6,8-trien-17-one?
The IUPAC name of (1S,2R,11R,14R,15S,20S)-2,20-dimethyl-18-oxa-6-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-5(10),6,8-trien-17-one (CID 139188626) is (1S,2R,11R,14R,15S,20S)-2,20-dimethyl-18-oxa-6-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-5(10),6,8-trien-17-one.
What is the SMILES notation for (1S,2R,11R,14R,15S,20S)-2,20-dimethyl-18-oxa-6-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-5(10),6,8-trien-17-one?
The canonical SMILES for (1S,2R,11R,14R,15S,20S)-2,20-dimethyl-18-oxa-6-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-5(10),6,8-trien-17-one is C[C@]12CC[C@H]3[C@@H](CC[C@H]4c5cccnc5CC[C@@]43C)[C@@H]1CC(=O)OC2.
What is the InChIKey of (1S,2R,11R,14R,15S,20S)-2,20-dimethyl-18-oxa-6-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-5(10),6,8-trien-17-one?
The InChIKey is UEHBUSKQRPPUJK-LIMDRZENSA-N. The full InChI is InChI=1S/C22H29NO2/c1-21-9-7-17-14(18(21)12-20(24)25-13-21)5-6-16-15-4-3-11-23-19(15)8-10-22(16,17)2/h3-4,11,14,16-18H,5-10,12-13H2,1-2H3/t14-,16+,17+,18+,21-,22+/m1/s1.
What are the key properties of (1S,2R,11R,14R,15S,20S)-2,20-dimethyl-18-oxa-6-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-5(10),6,8-trien-17-one?
(1S,2R,11R,14R,15S,20S)-2,20-dimethyl-18-oxa-6-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-5(10),6,8-trien-17-one has a molecular weight of 339.48 g/mol, XLogP of 4.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,11R,14R,15S,20S)-2,20-dimethyl-18-oxa-6-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-5(10),6,8-trien-17-one is sourced from PubChem (CID 139188626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).