(19S)-19-ethyl-19-hydroxy-10-methyl-17-oxa-3,12-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

C21H18N2O4 — CID 11617479

IUPAC(19S)-19-ethyl-19-hydroxy-10-methyl-17-oxa-3,12-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)OCC2=C1C=C1c3nc4ccccc4c(C)c3NC1C2=O
InChIInChI=1S/C21H18N2O4/c1-3-21(26)14-8-12-17-16(10(2)11-6-4-5-7-15(11)22-17)23-18(12)19(24)13(14)9-27-20(21)25/h4-8,18,23,26H,3,9H2,1-2H3/t18?,21-/m0/s1
InChIKeyPCEXLIYFPAPCQT-ZYZRXSCRSA-N
MW362.39 g/mol
LogP2.30
Rot. Bonds1

About (19S)-19-ethyl-19-hydroxy-10-methyl-17-oxa-3,12-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

(19S)-19-ethyl-19-hydroxy-10-methyl-17-oxa-3,12-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione (PubChem CID 11617479) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is (19S)-19-ethyl-19-hydroxy-10-methyl-17-oxa-3,12-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione.

Molecular Properties

Compound Name(19S)-19-ethyl-19-hydroxy-10-methyl-17-oxa-3,12-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
PubChem CID11617479
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name(19S)-19-ethyl-19-hydroxy-10-methyl-17-oxa-3,12-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)OCC2=C1C=C1c3nc4ccccc4c(C)c3NC1C2=O
InChIInChI=1S/C21H18N2O4/c1-3-21(26)14-8-12-17-16(10(2)11-6-4-5-7-15(11)22-17)23-18(12)19(24)13(14)9-27-20(21)25/h4-8,18,23,26H,3,9H2,1-2H3/t18?,21-/m0/s1
InChIKeyPCEXLIYFPAPCQT-ZYZRXSCRSA-N
XLogP2.30
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (19S)-19-ethyl-19-hydroxy-10-methyl-17-oxa-3,12-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione with MolForge

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Related Compounds

19-ethyl-19-hydroxy-14-methylidene-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-18-one
CID 145499267
(19S)-19-ethyl-19-hydroxy-10-(3-methoxypropyl)-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 171408325
ethyl 2-[[(19S)-19-ethyl-19-hydroxy-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)-heptaene-10-carbonyl]amino]propanoate
CID 70533758
(19S)-19-ethyl-19-hydroxy-10-triethylsilyl-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 15481511
21-amino-10-(aminomethyl)-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
CID 75304014
(19S)-10-benzyl-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
CID 13192383
(19S)-19-ethyl-19-hydroxy-10-propanoyl-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 15406058
(19S)-19-ethyl-19-hydroxy-10-(5-hydroxypentyl)-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 53378522
(12S,19S)-19-ethyl-12,19-dihydroxy-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 162984739
(19S)-10-[(E)-cyclooctyloxyiminomethyl]-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
CID 53250764
(19S)-10-[(3S)-3-benzyl-2-oxo-1-propan-2-yl-1,4-diazepan-6-yl]-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
CID 168986435
(19S)-19-ethyl-10-[(E)-hydrazinylidenemethyl]-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
CID 15916820

Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-19-hydroxy-10-methyl-17-oxa-3,12-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The IUPAC name of (19S)-19-ethyl-19-hydroxy-10-methyl-17-oxa-3,12-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 11617479) is (19S)-19-ethyl-19-hydroxy-10-methyl-17-oxa-3,12-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione.
What is the SMILES notation for (19S)-19-ethyl-19-hydroxy-10-methyl-17-oxa-3,12-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The canonical SMILES for (19S)-19-ethyl-19-hydroxy-10-methyl-17-oxa-3,12-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione is CC[C@@]1(O)C(=O)OCC2=C1C=C1c3nc4ccccc4c(C)c3NC1C2=O.
What is the InChIKey of (19S)-19-ethyl-19-hydroxy-10-methyl-17-oxa-3,12-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The InChIKey is PCEXLIYFPAPCQT-ZYZRXSCRSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-3-21(26)14-8-12-17-16(10(2)11-6-4-5-7-15(11)22-17)23-18(12)19(24)13(14)9-27-20(21)25/h4-8,18,23,26H,3,9H2,1-2H3/t18?,21-/m0/s1.
What are the key properties of (19S)-19-ethyl-19-hydroxy-10-methyl-17-oxa-3,12-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
(19S)-19-ethyl-19-hydroxy-10-methyl-17-oxa-3,12-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione has a molecular weight of 362.39 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-ethyl-19-hydroxy-10-methyl-17-oxa-3,12-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 11617479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).