4-chloro-12,16,16-trimethyl-14-oxo-9-propyl-8-oxa-1-azatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18)-pentaene-5-carboxamide

C23H27ClN2O3 — CID 118729959

IUPAC4-chloro-12,16,16-trimethyl-14-oxo-9-propyl-8-oxa-1-azatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18)-pentaene-5-carboxamide
SMILESCCCC1Cc2c(C)c3c(n2-c2cc(Cl)c(C(N)=O)cc2O1)CC(C)(C)CC3=O
InChIInChI=1S/C23H27ClN2O3/c1-5-6-13-7-16-12(2)21-18(10-23(3,4)11-19(21)27)26(16)17-9-15(24)14(22(25)28)8-20(17)29-13/h8-9,13H,5-7,10-11H2,1-4H3,(H2,25,28)
InChIKeyTXWPKOAVOIYSHT-UHFFFAOYSA-N
MW414.93 g/mol
LogP4.80
Rot. Bonds3

About 4-chloro-12,16,16-trimethyl-14-oxo-9-propyl-8-oxa-1-azatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18)-pentaene-5-carboxamide

4-chloro-12,16,16-trimethyl-14-oxo-9-propyl-8-oxa-1-azatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18)-pentaene-5-carboxamide (PubChem CID 118729959) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is 4-chloro-12,16,16-trimethyl-14-oxo-9-propyl-8-oxa-1-azatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18)-pentaene-5-carboxamide.

Molecular Properties

Compound Name4-chloro-12,16,16-trimethyl-14-oxo-9-propyl-8-oxa-1-azatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18)-pentaene-5-carboxamide
PubChem CID118729959
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name4-chloro-12,16,16-trimethyl-14-oxo-9-propyl-8-oxa-1-azatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18)-pentaene-5-carboxamide
SMILESCCCC1Cc2c(C)c3c(n2-c2cc(Cl)c(C(N)=O)cc2O1)CC(C)(C)CC3=O
InChIInChI=1S/C23H27ClN2O3/c1-5-6-13-7-16-12(2)21-18(10-23(3,4)11-19(21)27)26(16)17-9-15(24)14(22(25)28)8-20(17)29-13/h8-9,13H,5-7,10-11H2,1-4H3,(H2,25,28)
InChIKeyTXWPKOAVOIYSHT-UHFFFAOYSA-N
XLogP4.80
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-12,16,16-trimethyl-14-oxo-9-propyl-8-oxa-1-azatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18)-pentaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-12,16,16-trimethyl-14-oxo-9-propyl-8-oxa-1-azatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18)-pentaene-5-carboxamide?
The IUPAC name of 4-chloro-12,16,16-trimethyl-14-oxo-9-propyl-8-oxa-1-azatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18)-pentaene-5-carboxamide (CID 118729959) is 4-chloro-12,16,16-trimethyl-14-oxo-9-propyl-8-oxa-1-azatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18)-pentaene-5-carboxamide.
What is the SMILES notation for 4-chloro-12,16,16-trimethyl-14-oxo-9-propyl-8-oxa-1-azatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18)-pentaene-5-carboxamide?
The canonical SMILES for 4-chloro-12,16,16-trimethyl-14-oxo-9-propyl-8-oxa-1-azatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18)-pentaene-5-carboxamide is CCCC1Cc2c(C)c3c(n2-c2cc(Cl)c(C(N)=O)cc2O1)CC(C)(C)CC3=O.
What is the InChIKey of 4-chloro-12,16,16-trimethyl-14-oxo-9-propyl-8-oxa-1-azatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18)-pentaene-5-carboxamide?
The InChIKey is TXWPKOAVOIYSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-5-6-13-7-16-12(2)21-18(10-23(3,4)11-19(21)27)26(16)17-9-15(24)14(22(25)28)8-20(17)29-13/h8-9,13H,5-7,10-11H2,1-4H3,(H2,25,28).
What are the key properties of 4-chloro-12,16,16-trimethyl-14-oxo-9-propyl-8-oxa-1-azatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18)-pentaene-5-carboxamide?
4-chloro-12,16,16-trimethyl-14-oxo-9-propyl-8-oxa-1-azatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18)-pentaene-5-carboxamide has a molecular weight of 414.93 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-12,16,16-trimethyl-14-oxo-9-propyl-8-oxa-1-azatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18)-pentaene-5-carboxamide is sourced from PubChem (CID 118729959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).