6-chloro-20-ethyl-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

C22H19ClN2O4 — CID 10811551

IUPAC6-chloro-20-ethyl-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
SMILESCCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(C)c(Cl)cc3nc2-1
InChIInChI=1S/C22H19ClN2O4/c1-3-22(28)8-19(26)29-10-14-15(22)6-18-20-13(9-25(18)21(14)27)5-12-4-11(2)16(23)7-17(12)24-20/h4-7,28H,3,8-10H2,1-2H3
InChIKeyLZYXEYCPEDEDJP-UHFFFAOYSA-N
MW410.86 g/mol
LogP3.43
Rot. Bonds1

About 6-chloro-20-ethyl-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

6-chloro-20-ethyl-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 (PubChem CID 10811551) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is 6-chloro-20-ethyl-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.

Molecular Properties

Compound Name6-chloro-20-ethyl-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
PubChem CID10811551
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name6-chloro-20-ethyl-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
SMILESCCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(C)c(Cl)cc3nc2-1
InChIInChI=1S/C22H19ClN2O4/c1-3-22(28)8-19(26)29-10-14-15(22)6-18-20-13(9-25(18)21(14)27)5-12-4-11(2)16(23)7-17(12)24-20/h4-7,28H,3,8-10H2,1-2H3
InChIKeyLZYXEYCPEDEDJP-UHFFFAOYSA-N
XLogP3.43
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-20-ethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-20-ethyl-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?
The IUPAC name of 6-chloro-20-ethyl-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 10811551) is 6-chloro-20-ethyl-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.
What is the SMILES notation for 6-chloro-20-ethyl-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?
The canonical SMILES for 6-chloro-20-ethyl-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 is CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(C)c(Cl)cc3nc2-1.
What is the InChIKey of 6-chloro-20-ethyl-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?
The InChIKey is LZYXEYCPEDEDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c1-3-22(28)8-19(26)29-10-14-15(22)6-18-20-13(9-25(18)21(14)27)5-12-4-11(2)16(23)7-17(12)24-20/h4-7,28H,3,8-10H2,1-2H3.
What are the key properties of 6-chloro-20-ethyl-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?
6-chloro-20-ethyl-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 has a molecular weight of 410.86 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-20-ethyl-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 is sourced from PubChem (CID 10811551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).