(5R)-5-ethyl-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide

C20H15N3O4 — CID 44562865

IUPAC(5R)-5-ethyl-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide
SMILESCC[C@@]1(C(N)=O)OC(=O)c2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C20H15N3O4/c1-2-20(19(21)26)12-8-14-16-11(7-10-5-3-4-6-13(10)22-16)9-23(14)17(24)15(12)18(25)27-20/h3-8H,2,9H2,1H3,(H2,21,26)/t20-/m1/s1
InChIKeyHBQACIPQEUFFRU-HXUWFJFHSA-N
MW361.36 g/mol
LogP1.69
Rot. Bonds2

About (5R)-5-ethyl-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide

(5R)-5-ethyl-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide (PubChem CID 44562865) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is (5R)-5-ethyl-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide.

Molecular Properties

Compound Name(5R)-5-ethyl-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide
PubChem CID44562865
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name(5R)-5-ethyl-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide
SMILESCC[C@@]1(C(N)=O)OC(=O)c2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C20H15N3O4/c1-2-20(19(21)26)12-8-14-16-11(7-10-5-3-4-6-13(10)22-16)9-23(14)17(24)15(12)18(25)27-20/h3-8H,2,9H2,1H3,(H2,21,26)/t20-/m1/s1
InChIKeyHBQACIPQEUFFRU-HXUWFJFHSA-N
XLogP1.69
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (5R)-5-ethyl-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide with MolForge

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Related Compounds

(5R)-5-ethyl-7,9-dioxo-N-(2-pyrrolidin-1-ylethyl)-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide
CID 44562867
(20R,22S)-20-tert-butyl-22-ethyl-17,19,21-trioxa-3,13-diazahexacyclo[11.11.0.02,11.04,9.015,23.018,22]tetracosa-1(24),2,4,6,8,10,15(23)-heptaene-14,16-dione
CID 10938945
(19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) (2S)-2-aminopropanoate
CID 174382040
(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;propanoic acid
CID 67096558
(19S)-19-ethyl-19-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20),16-octaene-14,18-dione
CID 101114625
(19S)-19-ethyl-19-hydroxy-16-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 139893632
ethane;19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;sulfanol
CID 143616490
(18R,19S)-19-ethyl-18,19-dihydroxy-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
CID 71614079
(19R)-19-ethyl-19-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 72941830
sodium (19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-olate
CID 23662404
19-aminooxy-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 15663441
(19S)-19-aminooxy-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 70322366

Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethyl-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide?
The IUPAC name of (5R)-5-ethyl-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide (CID 44562865) is (5R)-5-ethyl-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide.
What is the SMILES notation for (5R)-5-ethyl-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide?
The canonical SMILES for (5R)-5-ethyl-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide is CC[C@@]1(C(N)=O)OC(=O)c2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.
What is the InChIKey of (5R)-5-ethyl-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide?
The InChIKey is HBQACIPQEUFFRU-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H15N3O4/c1-2-20(19(21)26)12-8-14-16-11(7-10-5-3-4-6-13(10)22-16)9-23(14)17(24)15(12)18(25)27-20/h3-8H,2,9H2,1H3,(H2,21,26)/t20-/m1/s1.
What are the key properties of (5R)-5-ethyl-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide?
(5R)-5-ethyl-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide has a molecular weight of 361.36 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethyl-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide is sourced from PubChem (CID 44562865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).