10-(2-hydroxyethyl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione

C22H15NO3 — CID 71596614

IUPAC10-(2-hydroxyethyl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione
SMILESO=C1c2ccc3ccccc3c2C(=O)c2c1c1ccccc1n2CCO
InChIInChI=1S/C22H15NO3/c24-12-11-23-17-8-4-3-7-15(17)19-20(23)22(26)18-14-6-2-1-5-13(14)9-10-16(18)21(19)25/h1-10,24H,11-12H2
InChIKeyFAFAHDCNVVEUFR-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.56
Rot. Bonds2

About 10-(2-hydroxyethyl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione

10-(2-hydroxyethyl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione (PubChem CID 71596614) has the molecular formula C22H15NO3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 10-(2-hydroxyethyl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione.

Molecular Properties

Compound Name10-(2-hydroxyethyl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione
PubChem CID71596614
Molecular FormulaC22H15NO3
Molecular Weight341.37 g/mol
Exact Mass341.11
IUPAC Name10-(2-hydroxyethyl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione
SMILESO=C1c2ccc3ccccc3c2C(=O)c2c1c1ccccc1n2CCO
InChIInChI=1S/C22H15NO3/c24-12-11-23-17-8-4-3-7-15(17)19-20(23)22(26)18-14-6-2-1-5-13(14)9-10-16(18)21(19)25/h1-10,24H,11-12H2
InChIKeyFAFAHDCNVVEUFR-UHFFFAOYSA-N
XLogP3.56
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 10-(2-hydroxyethyl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione with MolForge

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Related Compounds

4-hydroxy-1-(2-hydroxyethyl)quinolin-2-one
CID 54738067
8,9,10,11-tetradeuteriobenzo[a]anthracene-7,12-dione
CID 169434082
benzo[c]fluoren-7-one
CID 22413
5,7-dibenzylindolo[2,3-b]carbazole-6,12-dione
CID 101168915
1-(2-hydroxyethyl)-4-oxoquinoline-2-carboxylic acid
CID 82243055
2,3-dimethoxyphenanthrene-1,4-dione
CID 14003225
8-[2-(diethylamino)ethoxy]-5-(2-hydroxyethyl)-6,6-dimethylbenzo[b]carbazol-11-one
CID 66834124
3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione
CID 10343512
2-[1-(2-hydroxyethyl)-4-oxoquinolin-2-yl]acetic acid
CID 82244447
1-phenylbenzo[c]phenanthrene-5,6-dione
CID 10892989
1-hydroxyphenanthrene-3,4-dione
CID 14905308
heptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaen-16-one
CID 102495054

Frequently Asked Questions

What is the IUPAC name of 10-(2-hydroxyethyl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione?
The IUPAC name of 10-(2-hydroxyethyl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione (CID 71596614) is 10-(2-hydroxyethyl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione.
What is the SMILES notation for 10-(2-hydroxyethyl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione?
The canonical SMILES for 10-(2-hydroxyethyl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione is O=C1c2ccc3ccccc3c2C(=O)c2c1c1ccccc1n2CCO.
What is the InChIKey of 10-(2-hydroxyethyl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione?
The InChIKey is FAFAHDCNVVEUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO3/c24-12-11-23-17-8-4-3-7-15(17)19-20(23)22(26)18-14-6-2-1-5-13(14)9-10-16(18)21(19)25/h1-10,24H,11-12H2.
What are the key properties of 10-(2-hydroxyethyl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione?
10-(2-hydroxyethyl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione has a molecular weight of 341.37 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-hydroxyethyl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione is sourced from PubChem (CID 71596614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).