14-methoxy-12-oxa-2,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),7,13(18),14,16-pentaene-3,9,11-trione

C15H11N3O5 — CID 136817322

IUPAC14-methoxy-12-oxa-2,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),7,13(18),14,16-pentaene-3,9,11-trione
SMILESCOc1cccc2c1oc(=O)c1c(=O)nc3n(c12)C(=O)CCN3
InChIInChI=1S/C15H11N3O5/c1-22-8-4-2-3-7-11-10(14(21)23-12(7)8)13(20)17-15-16-6-5-9(19)18(11)15/h2-4H,5-6H2,1H3,(H,16,17,20)
InChIKeyKHAYFDMGDNXZBK-UHFFFAOYSA-N
MW313.27 g/mol
LogP0.97
Rot. Bonds1

About 14-methoxy-12-oxa-2,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),7,13(18),14,16-pentaene-3,9,11-trione

14-methoxy-12-oxa-2,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),7,13(18),14,16-pentaene-3,9,11-trione (PubChem CID 136817322) has the molecular formula C15H11N3O5 and a molecular weight of 313.27 g/mol. Its IUPAC name is 14-methoxy-12-oxa-2,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),7,13(18),14,16-pentaene-3,9,11-trione.

Molecular Properties

Compound Name14-methoxy-12-oxa-2,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),7,13(18),14,16-pentaene-3,9,11-trione
PubChem CID136817322
Molecular FormulaC15H11N3O5
Molecular Weight313.27 g/mol
Exact Mass313.07
IUPAC Name14-methoxy-12-oxa-2,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),7,13(18),14,16-pentaene-3,9,11-trione
SMILESCOc1cccc2c1oc(=O)c1c(=O)nc3n(c12)C(=O)CCN3
InChIInChI=1S/C15H11N3O5/c1-22-8-4-2-3-7-11-10(14(21)23-12(7)8)13(20)17-15-16-6-5-9(19)18(11)15/h2-4H,5-6H2,1H3,(H,16,17,20)
InChIKeyKHAYFDMGDNXZBK-UHFFFAOYSA-N
XLogP0.97
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-methoxy-12-oxa-2,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),7,13(18),14,16-pentaene-3,9,11-trione with MolForge

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Related Compounds

N-(1-benzylpiperidin-4-yl)-8-methoxy-2-oxochromene-3-carboxamide
CID 26681594
N-[2-(1-benzylpiperidin-4-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 76331720
2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136076914
7-[(2,3-Dimethoxyphenyl)methyl]-2-(morpholin-4-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665494
7-[(2,3-Dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665509
8-ethoxy-N-(2-(4-(4-fluorophenyl)-6-oxopyrimidin-1(6H)-yl)ethyl)-2-oxo-2H-chromene-3-carboxamide
CID 90516062
ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-oxo-1H-pyrimidine-5-carboxylate
CID 136435239
8-methoxy-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-2-oxochromene-3-carboxamide
CID 2359884
3-(4-Benzylpiperazin-4-ium-1-carbonyl)-8-methoxychromen-2-one
CID 4059412
N-((1-benzylpiperidin-4-yl)methyl)-8-methoxy-2-oxo-2H-chromene-3-carboxamide
CID 45558868
N-(tert-butyl)-4-((8-methoxy-2-oxo-2H-chromene-3-carboxamido)methyl)piperidine-1-carboxamide
CID 49688086
8-ethoxy-2-oxo-N-(2-(6-oxo-4-phenylpyrimidin-1(6H)-yl)ethyl)-2H-chromene-3-carboxamide
CID 90515534

Frequently Asked Questions

What is the IUPAC name of 14-methoxy-12-oxa-2,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),7,13(18),14,16-pentaene-3,9,11-trione?
The IUPAC name of 14-methoxy-12-oxa-2,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),7,13(18),14,16-pentaene-3,9,11-trione (CID 136817322) is 14-methoxy-12-oxa-2,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),7,13(18),14,16-pentaene-3,9,11-trione.
What is the SMILES notation for 14-methoxy-12-oxa-2,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),7,13(18),14,16-pentaene-3,9,11-trione?
The canonical SMILES for 14-methoxy-12-oxa-2,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),7,13(18),14,16-pentaene-3,9,11-trione is COc1cccc2c1oc(=O)c1c(=O)nc3n(c12)C(=O)CCN3.
What is the InChIKey of 14-methoxy-12-oxa-2,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),7,13(18),14,16-pentaene-3,9,11-trione?
The InChIKey is KHAYFDMGDNXZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5/c1-22-8-4-2-3-7-11-10(14(21)23-12(7)8)13(20)17-15-16-6-5-9(19)18(11)15/h2-4H,5-6H2,1H3,(H,16,17,20).
What are the key properties of 14-methoxy-12-oxa-2,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),7,13(18),14,16-pentaene-3,9,11-trione?
14-methoxy-12-oxa-2,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),7,13(18),14,16-pentaene-3,9,11-trione has a molecular weight of 313.27 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methoxy-12-oxa-2,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),7,13(18),14,16-pentaene-3,9,11-trione is sourced from PubChem (CID 136817322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).