2-(19-ethyl-19-hydroxy-10-methyl-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)acetonitrile

C23H19N3O4 — CID 14761155

IUPAC2-(19-ethyl-19-hydroxy-10-methyl-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)acetonitrile
SMILESCCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(CC#N)cc1c2C
InChIInChI=1S/C23H19N3O4/c1-3-23(29)17-9-19-20-15(10-26(19)21(27)16(17)11-30-22(23)28)12(2)14-8-13(6-7-24)4-5-18(14)25-20/h4-5,8-9,29H,3,6,10-11H2,1-2H3
InChIKeyNQDBCWVOFNEBHZ-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.45
Rot. Bonds2

About 2-(19-ethyl-19-hydroxy-10-methyl-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)acetonitrile

2-(19-ethyl-19-hydroxy-10-methyl-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)acetonitrile (PubChem CID 14761155) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-(19-ethyl-19-hydroxy-10-methyl-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)acetonitrile.

Molecular Properties

Compound Name2-(19-ethyl-19-hydroxy-10-methyl-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)acetonitrile
PubChem CID14761155
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name2-(19-ethyl-19-hydroxy-10-methyl-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)acetonitrile
SMILESCCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(CC#N)cc1c2C
InChIInChI=1S/C23H19N3O4/c1-3-23(29)17-9-19-20-15(10-26(19)21(27)16(17)11-30-22(23)28)12(2)14-8-13(6-7-24)4-5-18(14)25-20/h4-5,8-9,29H,3,6,10-11H2,1-2H3
InChIKeyNQDBCWVOFNEBHZ-UHFFFAOYSA-N
XLogP2.45
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(19-ethyl-19-hydroxy-10-methyl-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)acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(19-ethyl-19-hydroxy-10-methyl-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)acetonitrile?
The IUPAC name of 2-(19-ethyl-19-hydroxy-10-methyl-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)acetonitrile (CID 14761155) is 2-(19-ethyl-19-hydroxy-10-methyl-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)acetonitrile.
What is the SMILES notation for 2-(19-ethyl-19-hydroxy-10-methyl-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)acetonitrile?
The canonical SMILES for 2-(19-ethyl-19-hydroxy-10-methyl-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)acetonitrile is CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(CC#N)cc1c2C.
What is the InChIKey of 2-(19-ethyl-19-hydroxy-10-methyl-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)acetonitrile?
The InChIKey is NQDBCWVOFNEBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-3-23(29)17-9-19-20-15(10-26(19)21(27)16(17)11-30-22(23)28)12(2)14-8-13(6-7-24)4-5-18(14)25-20/h4-5,8-9,29H,3,6,10-11H2,1-2H3.
What are the key properties of 2-(19-ethyl-19-hydroxy-10-methyl-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)acetonitrile?
2-(19-ethyl-19-hydroxy-10-methyl-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)acetonitrile has a molecular weight of 401.42 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(19-ethyl-19-hydroxy-10-methyl-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)acetonitrile is sourced from PubChem (CID 14761155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).