12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),4,6,8,13,15,17(21)-heptaene-3,10-dione

C19H13NO3 — CID 2989592

IUPAC12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),4,6,8,13,15,17(21)-heptaene-3,10-dione
SMILESO=c1c2oc3cccc4c3n(c=2c(=O)c2ccccc12)CCC4
InChIInChI=1S/C19H13NO3/c21-17-12-7-1-2-8-13(12)18(22)19-16(17)20-10-4-6-11-5-3-9-14(23-19)15(11)20/h1-3,5,7-9H,4,6,10H2
InChIKeyKNOHHYUCLLPNIQ-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.78
Rot. Bonds

About 12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),4,6,8,13,15,17(21)-heptaene-3,10-dione

12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),4,6,8,13,15,17(21)-heptaene-3,10-dione (PubChem CID 2989592) has the molecular formula C19H13NO3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),4,6,8,13,15,17(21)-heptaene-3,10-dione.

Molecular Properties

Compound Name12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),4,6,8,13,15,17(21)-heptaene-3,10-dione
PubChem CID2989592
Molecular FormulaC19H13NO3
Molecular Weight303.32 g/mol
Exact Mass303.09
IUPAC Name12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),4,6,8,13,15,17(21)-heptaene-3,10-dione
SMILESO=c1c2oc3cccc4c3n(c=2c(=O)c2ccccc12)CCC4
InChIInChI=1S/C19H13NO3/c21-17-12-7-1-2-8-13(12)18(22)19-16(17)20-10-4-6-11-5-3-9-14(23-19)15(11)20/h1-3,5,7-9H,4,6,10H2
InChIKeyKNOHHYUCLLPNIQ-UHFFFAOYSA-N
XLogP2.78
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),4,6,8,13,15,17(21)-heptaene-3,10-dione with MolForge

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Related Compounds

5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]-2-ethyl-3,4-dihydroisoquinolin-1-one
CID 2151959
2-(4-fluorophenyl)-2-oxoethyl 2-(2-oxo-3H-benzo[e]1,4-oxazin-4-yl)acetate
CID 750758
9,10-Dihydro-4-methoxy-N-(4-phenoxybutyl)acridin-9-one
CID 42631252
2-Methyl-4-(2-oxo-2-phenyl-ethyl)-4H-benzo[1,4]oxazin-3-one
CID 652084
5-(2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethoxy)-2-methyl-3,4-dihydroisoquinolin-1(2H)-one
CID 2151928
2-(3-acetylphenoxy)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 2452990
2H-1,4-Benzoxazin-3(4H)-one, 4-methyl-7-(1-oxo-3-phenyl-2-propenyl)-, (E)-
CID 6449466
2-oxo-2-phenylethyl (2-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
CID 650249
2-benzyl-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]-3,4-dihydroisoquinolin-1-one
CID 2152001
2-[4-(2-Methoxyphenyl)piperazin-1-yl]naphthalene-1,4-dione
CID 54579991
2H-1,4-Benzoxazin-3(4H)-one, 7-(1-oxo-3-phenyl-2-propenyl)-2,2,4-trimethyl-, (E)-
CID 6449468
4-[2-(3-Methoxyphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 43817253

Frequently Asked Questions

What is the IUPAC name of 12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),4,6,8,13,15,17(21)-heptaene-3,10-dione?
The IUPAC name of 12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),4,6,8,13,15,17(21)-heptaene-3,10-dione (CID 2989592) is 12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),4,6,8,13,15,17(21)-heptaene-3,10-dione.
What is the SMILES notation for 12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),4,6,8,13,15,17(21)-heptaene-3,10-dione?
The canonical SMILES for 12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),4,6,8,13,15,17(21)-heptaene-3,10-dione is O=c1c2oc3cccc4c3n(c=2c(=O)c2ccccc12)CCC4.
What is the InChIKey of 12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),4,6,8,13,15,17(21)-heptaene-3,10-dione?
The InChIKey is KNOHHYUCLLPNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO3/c21-17-12-7-1-2-8-13(12)18(22)19-16(17)20-10-4-6-11-5-3-9-14(23-19)15(11)20/h1-3,5,7-9H,4,6,10H2.
What are the key properties of 12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),4,6,8,13,15,17(21)-heptaene-3,10-dione?
12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),4,6,8,13,15,17(21)-heptaene-3,10-dione has a molecular weight of 303.32 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),4,6,8,13,15,17(21)-heptaene-3,10-dione is sourced from PubChem (CID 2989592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).