17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one

C20H22N2O3 — CID 73111950

IUPAC17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one
SMILESCC=C1COC23CC1C(CO)C(=O)N2CCc1c3[nH]c2ccccc12
InChIInChI=1S/C20H22N2O3/c1-2-12-11-25-20-9-15(12)16(10-23)19(24)22(20)8-7-14-13-5-3-4-6-17(13)21-18(14)20/h2-6,15-16,21,23H,7-11H2,1H3
InChIKeyKXRVCBUVJNQYRH-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.31
Rot. Bonds1

About 17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one

17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one (PubChem CID 73111950) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one.

Molecular Properties

Compound Name17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one
PubChem CID73111950
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one
SMILESCC=C1COC23CC1C(CO)C(=O)N2CCc1c3[nH]c2ccccc12
InChIInChI=1S/C20H22N2O3/c1-2-12-11-25-20-9-15(12)16(10-23)19(24)22(20)8-7-14-13-5-3-4-6-17(13)21-18(14)20/h2-6,15-16,21,23H,7-11H2,1H3
InChIKeyKXRVCBUVJNQYRH-UHFFFAOYSA-N
XLogP2.31
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one with MolForge

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Related Compounds

(1R,15R,16R,17E)-17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one
CID 11809905
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
methyl (1R,2S,16E)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 10066724
methyl (16E)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 134974421
2-hydroxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
CID 12620465
(1R,12S,13S,14S,15Z)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-1-ol
CID 163190977
(11bR)-11b-methyl-6,11-dihydro-5H-indolizino[8,7-b]indol-3-one
CID 23789353
(12bR)-12b-butyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
CID 23874775
(11bR)-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-11b-carboxylate
CID 2094166
1-(1-ethyl-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)ethanone
CID 73294070
(1R)-1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 92966422
15-(3-chlorophenyl)-16-hydroxy-3,13,15-triazapentacyclo[11.7.0.01,16.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one
CID 12863276

Frequently Asked Questions

What is the IUPAC name of 17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one?
The IUPAC name of 17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one (CID 73111950) is 17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one.
What is the SMILES notation for 17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one?
The canonical SMILES for 17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one is CC=C1COC23CC1C(CO)C(=O)N2CCc1c3[nH]c2ccccc12.
What is the InChIKey of 17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one?
The InChIKey is KXRVCBUVJNQYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-2-12-11-25-20-9-15(12)16(10-23)19(24)22(20)8-7-14-13-5-3-4-6-17(13)21-18(14)20/h2-6,15-16,21,23H,7-11H2,1H3.
What are the key properties of 17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one?
17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one has a molecular weight of 338.41 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one is sourced from PubChem (CID 73111950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).