6-methyl-5-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

C25H23N5O2 — CID 121307826

IUPAC6-methyl-5-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESCc1nnc(-c2cccc(-c3c(C)c4cc5c6c(c4oc3=O)CCCN6CCC5)c2)nn1
InChIInChI=1S/C25H23N5O2/c1-14-20-13-17-8-4-10-30-11-5-9-19(22(17)30)23(20)32-25(31)21(14)16-6-3-7-18(12-16)24-28-26-15(2)27-29-24/h3,6-7,12-13H,4-5,8-11H2,1-2H3
InChIKeyLNFKZNDSLGTLTM-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.02
Rot. Bonds2

About 6-methyl-5-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

6-methyl-5-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (PubChem CID 121307826) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 6-methyl-5-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one.

Molecular Properties

Compound Name6-methyl-5-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
PubChem CID121307826
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name6-methyl-5-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESCc1nnc(-c2cccc(-c3c(C)c4cc5c6c(c4oc3=O)CCCN6CCC5)c2)nn1
InChIInChI=1S/C25H23N5O2/c1-14-20-13-17-8-4-10-30-11-5-9-19(22(17)30)23(20)32-25(31)21(14)16-6-3-7-18(12-16)24-28-26-15(2)27-29-24/h3,6-7,12-13H,4-5,8-11H2,1-2H3
InChIKeyLNFKZNDSLGTLTM-UHFFFAOYSA-N
XLogP4.02
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-methyl-5-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(azetidin-1-yl)-4-methyl-3-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]chromen-2-one
CID 162405764
6-methyl-5-(7-propan-2-ylbenzo[e][1,3]benzoxazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 58927017
methyl 2-(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)acetate
CID 122429921
5-pyridin-4-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 87649566
5-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 135766961
6-imidazol-1-yl-5-iodo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 15716569
5-(1-methylpyridin-1-ium-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 87648971
4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carbaldehyde
CID 11659051
6-(4-nitrophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 56930797
6-(1-phenylprop-1-enyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 72529510
methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carboxylate
CID 11335545
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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The IUPAC name of 6-methyl-5-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (CID 121307826) is 6-methyl-5-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one.
What is the SMILES notation for 6-methyl-5-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The canonical SMILES for 6-methyl-5-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is Cc1nnc(-c2cccc(-c3c(C)c4cc5c6c(c4oc3=O)CCCN6CCC5)c2)nn1.
What is the InChIKey of 6-methyl-5-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The InChIKey is LNFKZNDSLGTLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-14-20-13-17-8-4-10-30-11-5-9-19(22(17)30)23(20)32-25(31)21(14)16-6-3-7-18(12-16)24-28-26-15(2)27-29-24/h3,6-7,12-13H,4-5,8-11H2,1-2H3.
What are the key properties of 6-methyl-5-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
6-methyl-5-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one has a molecular weight of 425.49 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is sourced from PubChem (CID 121307826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).