16-chloro-12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),15,17-octaene-3,10,21-trione

C19H8ClNO4 — CID 155813345

IUPAC16-chloro-12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),15,17-octaene-3,10,21-trione
SMILESO=C1c2ccccc2C(=O)c2c1oc1c2c(=O)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C19H8ClNO4/c20-8-5-6-12-11(7-8)17-14(19(24)21-12)13-15(22)9-3-1-2-4-10(9)16(23)18(13)25-17/h1-7H,(H,21,24)
InChIKeyYAQNUZLIGFNDOW-UHFFFAOYSA-N
MW349.73 g/mol
LogP3.70
Rot. Bonds

About 16-chloro-12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),15,17-octaene-3,10,21-trione

16-chloro-12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),15,17-octaene-3,10,21-trione (PubChem CID 155813345) has the molecular formula C19H8ClNO4 and a molecular weight of 349.73 g/mol. Its IUPAC name is 16-chloro-12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),15,17-octaene-3,10,21-trione.

Molecular Properties

Compound Name16-chloro-12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),15,17-octaene-3,10,21-trione
PubChem CID155813345
Molecular FormulaC19H8ClNO4
Molecular Weight349.73 g/mol
Exact Mass349.01
IUPAC Name16-chloro-12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),15,17-octaene-3,10,21-trione
SMILESO=C1c2ccccc2C(=O)c2c1oc1c2c(=O)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C19H8ClNO4/c20-8-5-6-12-11(7-8)17-14(19(24)21-12)13-15(22)9-3-1-2-4-10(9)16(23)18(13)25-17/h1-7H,(H,21,24)
InChIKeyYAQNUZLIGFNDOW-UHFFFAOYSA-N
XLogP3.70
TPSA80.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-chloro-12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),15,17-octaene-3,10,21-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-chloro-12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),15,17-octaene-3,10,21-trione?
The IUPAC name of 16-chloro-12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),15,17-octaene-3,10,21-trione (CID 155813345) is 16-chloro-12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),15,17-octaene-3,10,21-trione.
What is the SMILES notation for 16-chloro-12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),15,17-octaene-3,10,21-trione?
The canonical SMILES for 16-chloro-12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),15,17-octaene-3,10,21-trione is O=C1c2ccccc2C(=O)c2c1oc1c2c(=O)[nH]c2ccc(Cl)cc21.
What is the InChIKey of 16-chloro-12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),15,17-octaene-3,10,21-trione?
The InChIKey is YAQNUZLIGFNDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8ClNO4/c20-8-5-6-12-11(7-8)17-14(19(24)21-12)13-15(22)9-3-1-2-4-10(9)16(23)18(13)25-17/h1-7H,(H,21,24).
What are the key properties of 16-chloro-12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),15,17-octaene-3,10,21-trione?
16-chloro-12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),15,17-octaene-3,10,21-trione has a molecular weight of 349.73 g/mol, XLogP of 3.70, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),15,17-octaene-3,10,21-trione is sourced from PubChem (CID 155813345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).