(1S,18R,19R,20S)-19-ethenyl-18-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one

C20H20N2O3 — CID 11809837

IUPAC(1S,18R,19R,20S)-19-ethenyl-18-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one
SMILESC=C[C@H]1[C@H](O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21
InChIInChI=1S/C20H20N2O3/c1-2-11-14-9-17-18-13(12-5-3-4-6-16(12)21-18)7-8-22(17)19(23)15(14)10-25-20(11)24/h2-6,10-11,14,17,20-21,24H,1,7-9H2/t11-,14+,17+,20-/m1/s1
InChIKeyKHWSSSVOJCWRDQ-QXZUNWRESA-N
MW336.39 g/mol
LogP2.65
Rot. Bonds1

About (1S,18R,19R,20S)-19-ethenyl-18-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one

(1S,18R,19R,20S)-19-ethenyl-18-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one (PubChem CID 11809837) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (1S,18R,19R,20S)-19-ethenyl-18-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one.

Molecular Properties

Compound Name(1S,18R,19R,20S)-19-ethenyl-18-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one
PubChem CID11809837
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(1S,18R,19R,20S)-19-ethenyl-18-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one
SMILESC=C[C@H]1[C@H](O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21
InChIInChI=1S/C20H20N2O3/c1-2-11-14-9-17-18-13(12-5-3-4-6-16(12)21-18)7-8-22(17)19(23)15(14)10-25-20(11)24/h2-6,10-11,14,17,20-21,24H,1,7-9H2/t11-,14+,17+,20-/m1/s1
InChIKeyKHWSSSVOJCWRDQ-QXZUNWRESA-N
XLogP2.65
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,18R,19R,20S)-19-ethenyl-18-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one with MolForge

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Related Compounds

(1R,18R,19S,20S)-18-methyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaene-19-carbaldehyde
CID 10759308
(1S,18S,19S,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione
CID 161074405
2-[(Z)-1-trimethylsilylprop-1-enyl]-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
CID 5388241
ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one
CID 142977493
methyl 4-oxo-6,7,12,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-3-carboxylate
CID 10756340
(1R,19R)-19-(4-methylphenyl)-16-prop-2-enyl-3,13,16-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8,14(18)-pentaen-15-one
CID 71500511
(2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one
CID 92754297
(1S,15R,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,18-dione
CID 10990953
4-[(1R,19R)-15-oxo-16-prop-2-enyl-3,13,16-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8,14(18)-pentaen-19-yl]benzonitrile
CID 71500513
(1S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylic acid
CID 118375306
5-ethylidene-8-methyl-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14,16,18-tetraen-9-one
CID 78144140
17,19-dioxa-3,13-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-2(10),4,6,8,15(23),16(20),21-heptaen-14-one
CID 102270496

Frequently Asked Questions

What is the IUPAC name of (1S,18R,19R,20S)-19-ethenyl-18-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one?
The IUPAC name of (1S,18R,19R,20S)-19-ethenyl-18-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one (CID 11809837) is (1S,18R,19R,20S)-19-ethenyl-18-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one.
What is the SMILES notation for (1S,18R,19R,20S)-19-ethenyl-18-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one?
The canonical SMILES for (1S,18R,19R,20S)-19-ethenyl-18-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one is C=C[C@H]1[C@H](O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21.
What is the InChIKey of (1S,18R,19R,20S)-19-ethenyl-18-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one?
The InChIKey is KHWSSSVOJCWRDQ-QXZUNWRESA-N. The full InChI is InChI=1S/C20H20N2O3/c1-2-11-14-9-17-18-13(12-5-3-4-6-16(12)21-18)7-8-22(17)19(23)15(14)10-25-20(11)24/h2-6,10-11,14,17,20-21,24H,1,7-9H2/t11-,14+,17+,20-/m1/s1.
What are the key properties of (1S,18R,19R,20S)-19-ethenyl-18-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one?
(1S,18R,19R,20S)-19-ethenyl-18-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one has a molecular weight of 336.39 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,18R,19R,20S)-19-ethenyl-18-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one is sourced from PubChem (CID 11809837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).