(20R)-20-ethoxy-20-ethyl-6,7-difluoro-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione

C23H20F2N2O4 — CID 174274699

IUPAC(20R)-20-ethoxy-20-ethyl-6,7-difluoro-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
SMILESCCO[C@]1(CC)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)c(F)cc3nc2-1
InChIInChI=1S/C23H20F2N2O4/c1-3-23(31-4-2)9-20(28)30-11-14-15(23)7-19-21-13(10-27(19)22(14)29)5-12-6-16(24)17(25)8-18(12)26-21/h5-8H,3-4,9-11H2,1-2H3/t23-/m1/s1
InChIKeyJPHQBUCVDXLGLF-HSZRJFAPSA-N
MW426.42 g/mol
LogP3.79
Rot. Bonds3

About (20R)-20-ethoxy-20-ethyl-6,7-difluoro-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione

(20R)-20-ethoxy-20-ethyl-6,7-difluoro-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione (PubChem CID 174274699) has the molecular formula C23H20F2N2O4 and a molecular weight of 426.42 g/mol. Its IUPAC name is (20R)-20-ethoxy-20-ethyl-6,7-difluoro-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione.

Molecular Properties

Compound Name(20R)-20-ethoxy-20-ethyl-6,7-difluoro-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
PubChem CID174274699
Molecular FormulaC23H20F2N2O4
Molecular Weight426.42 g/mol
Exact Mass426.14
IUPAC Name(20R)-20-ethoxy-20-ethyl-6,7-difluoro-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
SMILESCCO[C@]1(CC)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)c(F)cc3nc2-1
InChIInChI=1S/C23H20F2N2O4/c1-3-23(31-4-2)9-20(28)30-11-14-15(23)7-19-21-13(10-27(19)22(14)29)5-12-6-16(24)17(25)8-18(12)26-21/h5-8H,3-4,9-11H2,1-2H3/t23-/m1/s1
InChIKeyJPHQBUCVDXLGLF-HSZRJFAPSA-N
XLogP3.79
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (20R)-20-ethoxy-20-ethyl-6,7-difluoro-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(20S)-20-ethyl-6,7-difluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-20-yl] 2-(5-oxohexanoylamino)acetate
CID 159049850
20-ethyl-6-fluoro-20-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
CID 10500818
20-ethyl-20-hydroxy-6,7-dimethoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
CID 70248719
5-ethyl-5-hydroxy-8-oxa-12,19,26-triazahexacyclo[12.12.0.02,12.04,10.016,25.018,23]hexacosa-1(14),2,4(10),15,17,19,21,23,25-nonaene-7,11-dione
CID 57298582
20-ethyl-7-fluoro-20-[hydroxy(morpholin-4-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
CID 57318414
(20R)-20-ethyl-6,7-difluoro-20-hydroxy-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
CID 10004924
[(19S)-19-ethyl-6-fluoro-7-(methylcarbamoyloxy)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] propanoate
CID 170069187
19-ethyl-7-hydroxy-19-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 143485013
[(19S)-19-ethyl-6-fluoro-14,18-dioxo-19-(sulfanylcarbamoyloxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-methylcarbamate
CID 170076882
[(19S)-19-ethyl-6-fluoro-14,18-dioxo-19-(propan-2-ylcarbamoyloxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-methylcarbamate
CID 170069135
3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]carbamoyloxy]-2-methylidenebutanoic acid
CID 178152917
[(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate
CID 70673741

Frequently Asked Questions

What is the IUPAC name of (20R)-20-ethoxy-20-ethyl-6,7-difluoro-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione?
The IUPAC name of (20R)-20-ethoxy-20-ethyl-6,7-difluoro-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione (CID 174274699) is (20R)-20-ethoxy-20-ethyl-6,7-difluoro-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione.
What is the SMILES notation for (20R)-20-ethoxy-20-ethyl-6,7-difluoro-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione?
The canonical SMILES for (20R)-20-ethoxy-20-ethyl-6,7-difluoro-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione is CCO[C@]1(CC)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)c(F)cc3nc2-1.
What is the InChIKey of (20R)-20-ethoxy-20-ethyl-6,7-difluoro-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione?
The InChIKey is JPHQBUCVDXLGLF-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H20F2N2O4/c1-3-23(31-4-2)9-20(28)30-11-14-15(23)7-19-21-13(10-27(19)22(14)29)5-12-6-16(24)17(25)8-18(12)26-21/h5-8H,3-4,9-11H2,1-2H3/t23-/m1/s1.
What are the key properties of (20R)-20-ethoxy-20-ethyl-6,7-difluoro-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione?
(20R)-20-ethoxy-20-ethyl-6,7-difluoro-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione has a molecular weight of 426.42 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (20R)-20-ethoxy-20-ethyl-6,7-difluoro-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione is sourced from PubChem (CID 174274699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).