4-(2,5-dimethoxyphenyl)imino-N-(3-fluorophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide

C30H28FN3O4 — CID 46254706

IUPAC4-(2,5-dimethoxyphenyl)imino-N-(3-fluorophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
SMILESCOc1ccc(OC)c(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2cccc(F)c2)CCCN5CCC4)c1
InChIInChI=1S/C30H28FN3O4/c1-36-22-10-11-26(37-2)25(17-22)33-30-24(29(35)32-21-8-3-7-20(31)16-21)15-19-14-18-6-4-12-34-13-5-9-23(27(18)34)28(19)38-30/h3,7-8,10-11,14-17H,4-6,9,12-13H2,1-2H3,(H,32,35)/b33-30-
InChIKeyOSEGRQDAYITFHL-MEIHLTSWSA-N
MW513.57 g/mol
LogP5.77
Rot. Bonds5

About 4-(2,5-dimethoxyphenyl)imino-N-(3-fluorophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide

4-(2,5-dimethoxyphenyl)imino-N-(3-fluorophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (PubChem CID 46254706) has the molecular formula C30H28FN3O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)imino-N-(3-fluorophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)imino-N-(3-fluorophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
PubChem CID46254706
Molecular FormulaC30H28FN3O4
Molecular Weight513.57 g/mol
Exact Mass513.21
IUPAC Name4-(2,5-dimethoxyphenyl)imino-N-(3-fluorophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
SMILESCOc1ccc(OC)c(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2cccc(F)c2)CCCN5CCC4)c1
InChIInChI=1S/C30H28FN3O4/c1-36-22-10-11-26(37-2)25(17-22)33-30-24(29(35)32-21-8-3-7-20(31)16-21)15-19-14-18-6-4-12-34-13-5-9-23(27(18)34)28(19)38-30/h3,7-8,10-11,14-17H,4-6,9,12-13H2,1-2H3,(H,32,35)/b33-30-
InChIKeyOSEGRQDAYITFHL-MEIHLTSWSA-N
XLogP5.77
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(2,5-dimethoxyphenyl)imino-N-(3-fluorophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide with MolForge

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Related Compounds

N-(4-fluorophenyl)-4-(3-methoxyphenyl)imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 2137315
N-(2-methoxyphenyl)-4-(2-methylphenyl)imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 46254721
N-phenyl-4-phenylimino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 46254694
N-(4-methylphenyl)-4-(3,4,5-trimethoxyphenyl)imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 2134703
4-(3-carbamoylphenyl)imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 46254651
4-(4-carbamoylphenyl)imino-N-(4-methylphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 46254657
4-imino-N-(3,4,5-trimethoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 2134566
N-(3,4-dimethylphenyl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 2135724
N-(3-chlorophenyl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 2135751
6-bromo-N-(3-methoxyphenyl)-2-(2-methoxyphenyl)iminochromene-3-carboxamide
CID 4297288
N-(3-fluorophenyl)-3-methoxynaphthalene-2-carboxamide
CID 802408
2-(2,4-dimethoxyphenyl)imino-8-methoxy-N-(6-methyl-2-pyridinyl)chromene-3-carboxamide
CID 51367582

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)imino-N-(3-fluorophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The IUPAC name of 4-(2,5-dimethoxyphenyl)imino-N-(3-fluorophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (CID 46254706) is 4-(2,5-dimethoxyphenyl)imino-N-(3-fluorophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)imino-N-(3-fluorophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)imino-N-(3-fluorophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide is COc1ccc(OC)c(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2cccc(F)c2)CCCN5CCC4)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)imino-N-(3-fluorophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The InChIKey is OSEGRQDAYITFHL-MEIHLTSWSA-N. The full InChI is InChI=1S/C30H28FN3O4/c1-36-22-10-11-26(37-2)25(17-22)33-30-24(29(35)32-21-8-3-7-20(31)16-21)15-19-14-18-6-4-12-34-13-5-9-23(27(18)34)28(19)38-30/h3,7-8,10-11,14-17H,4-6,9,12-13H2,1-2H3,(H,32,35)/b33-30-.
What are the key properties of 4-(2,5-dimethoxyphenyl)imino-N-(3-fluorophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
4-(2,5-dimethoxyphenyl)imino-N-(3-fluorophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)imino-N-(3-fluorophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide is sourced from PubChem (CID 46254706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).