1-butyl-5-[(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)methylidene]-1,3-diazinane-2,4,6-trione

C25H27N3O5 — CID 3365602

IUPAC1-butyl-5-[(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)C(=Cc2c(C)c3cc4c5c(c3oc2=O)CCCN5CCC4)C1=O
InChIInChI=1S/C25H27N3O5/c1-3-4-11-28-23(30)19(22(29)26-25(28)32)13-18-14(2)17-12-15-7-5-9-27-10-6-8-16(20(15)27)21(17)33-24(18)31/h12-13H,3-11H2,1-2H3,(H,26,29,32)
InChIKeyOXNILVZGXRXCIQ-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.06
Rot. Bonds4

About 1-butyl-5-[(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)methylidene]-1,3-diazinane-2,4,6-trione

1-butyl-5-[(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3365602) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-butyl-5-[(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-butyl-5-[(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3365602
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name1-butyl-5-[(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)C(=Cc2c(C)c3cc4c5c(c3oc2=O)CCCN5CCC4)C1=O
InChIInChI=1S/C25H27N3O5/c1-3-4-11-28-23(30)19(22(29)26-25(28)32)13-18-14(2)17-12-15-7-5-9-27-10-6-8-16(20(15)27)21(17)33-24(18)31/h12-13H,3-11H2,1-2H3,(H,26,29,32)
InChIKeyOXNILVZGXRXCIQ-UHFFFAOYSA-N
XLogP3.06
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 1-butyl-5-[(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)methylidene]-1,3-diazinane-2,4,6-trione with MolForge

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Related Compounds

LD 490
CID 94022
2,3,6,7-tetrahydro-9-methyl-1H,5H,11H-(1)benzopyrano(6,7,8-ij)quinolizin-11-one
CID 94517
Coumarin 314
CID 72653
Coumarin 521
CID 72655
Coumarin 337
CID 72654
Coumarin 480 D dye content 99
CID 831331
1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid, 2,3,6,7-tetrahydro-11-oxo-, 1,1-dimethylethyl ester
CID 112912
(1-Hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate
CID 45486060
2,3,6,7-Tetrahydro-9-methyl-11-oxo-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizine-10-carboxaldehyde
CID 701775
N-[(2S)-1-[[(E)-4-(dibenzylamino)-4-oxobut-2-enyl]amino]-4-methyl-1-oxopentan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 166631596
5-Methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 22892545
False Fluorescent Neurotransmitter 511, FFN-511
CID 23725121

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-butyl-5-[(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 3365602) is 1-butyl-5-[(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-butyl-5-[(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-butyl-5-[(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)C(=Cc2c(C)c3cc4c5c(c3oc2=O)CCCN5CCC4)C1=O.
What is the InChIKey of 1-butyl-5-[(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is OXNILVZGXRXCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-3-4-11-28-23(30)19(22(29)26-25(28)32)13-18-14(2)17-12-15-7-5-9-27-10-6-8-16(20(15)27)21(17)33-24(18)31/h12-13H,3-11H2,1-2H3,(H,26,29,32).
What are the key properties of 1-butyl-5-[(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
1-butyl-5-[(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 449.51 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3365602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).