[[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),5,9,13(18),14,16-heptaen-6-yl]amino] benzoate

C33H26N2O5 — CID 123790344

IUPAC[[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),5,9,13(18),14,16-heptaen-6-yl]amino] benzoate
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=O)C(NOC(=O)c1ccccc1)=CCO3
InChIInChI=1S/C33H26N2O5/c1-3-35-27-15-13-22(30(36)23-12-8-7-9-20(23)2)19-25(27)29-28(35)16-14-24-31(37)26(17-18-39-32(24)29)34-40-33(38)21-10-5-4-6-11-21/h4-17,19,34H,3,18H2,1-2H3
InChIKeyJXOOKJRHJZGGIJ-UHFFFAOYSA-N
MW530.58 g/mol
LogP6.17
Rot. Bonds6

About [[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),5,9,13(18),14,16-heptaen-6-yl]amino] benzoate

[[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),5,9,13(18),14,16-heptaen-6-yl]amino] benzoate (PubChem CID 123790344) has the molecular formula C33H26N2O5 and a molecular weight of 530.58 g/mol. Its IUPAC name is [[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),5,9,13(18),14,16-heptaen-6-yl]amino] benzoate.

Molecular Properties

Compound Name[[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),5,9,13(18),14,16-heptaen-6-yl]amino] benzoate
PubChem CID123790344
Molecular FormulaC33H26N2O5
Molecular Weight530.58 g/mol
Exact Mass530.18
IUPAC Name[[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),5,9,13(18),14,16-heptaen-6-yl]amino] benzoate
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=O)C(NOC(=O)c1ccccc1)=CCO3
InChIInChI=1S/C33H26N2O5/c1-3-35-27-15-13-22(30(36)23-12-8-7-9-20(23)2)19-25(27)29-28(35)16-14-24-31(37)26(17-18-39-32(24)29)34-40-33(38)21-10-5-4-6-11-21/h4-17,19,34H,3,18H2,1-2H3
InChIKeyJXOOKJRHJZGGIJ-UHFFFAOYSA-N
XLogP6.17
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),5,9,13(18),14,16-heptaen-6-yl]amino] benzoate with MolForge

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Related Compounds

[(E)-[7-ethyl-10-(2-methylbenzoyl)-4-oxopyrano[3,2-c]carbazol-3-ylidene]amino] pentanoate
CID 58490084
[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 4-methylbenzenesulfonate
CID 58489996
[(E)-[7-ethyl-10-(2-methylbenzoyl)-2,3-dihydropyrano[3,2-c]carbazol-4-ylidene]amino] 2-methylpropanoate
CID 89104999
[(Z)-[6-ethyl-9-(2-methylbenzoyl)furo[3,2-c]carbazol-3-ylidene]amino] 2-hydroxy-2-methylpropanoate
CID 88591619
[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 88881271
[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 2-methyl-2-[methyl(pentyl)amino]propanoate
CID 88858045
[(Z)-[6-ethyl-9-(2-methylbenzoyl)furo[3,2-c]carbazol-3-ylidene]amino] oxolane-2-carboxylate
CID 89105009
[[7-ethyl-2-methyl-10-(2-methylbenzoyl)-2H-thiopyrano[3,2-c]carbazol-4-yl]amino] acetate
CID 123579234
(6-ethyl-3-hydroxyfuro[3,2-c]carbazol-9-yl)-(2-methylphenyl)methanone
CID 123567975
(6-deuterio-9-ethylcarbazol-3-yl)-(2-methylphenyl)methanone
CID 175814606
[(Z)-[9-(4-bromo-2-methylbenzoyl)-6-ethylfuro[3,2-c]carbazol-3-ylidene]amino] acetate
CID 89104919
3-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4,5-dihydrooxazin-6-one
CID 142712093

Frequently Asked Questions

What is the IUPAC name of [[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),5,9,13(18),14,16-heptaen-6-yl]amino] benzoate?
The IUPAC name of [[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),5,9,13(18),14,16-heptaen-6-yl]amino] benzoate (CID 123790344) is [[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),5,9,13(18),14,16-heptaen-6-yl]amino] benzoate.
What is the SMILES notation for [[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),5,9,13(18),14,16-heptaen-6-yl]amino] benzoate?
The canonical SMILES for [[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),5,9,13(18),14,16-heptaen-6-yl]amino] benzoate is CCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=O)C(NOC(=O)c1ccccc1)=CCO3.
What is the InChIKey of [[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),5,9,13(18),14,16-heptaen-6-yl]amino] benzoate?
The InChIKey is JXOOKJRHJZGGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O5/c1-3-35-27-15-13-22(30(36)23-12-8-7-9-20(23)2)19-25(27)29-28(35)16-14-24-31(37)26(17-18-39-32(24)29)34-40-33(38)21-10-5-4-6-11-21/h4-17,19,34H,3,18H2,1-2H3.
What are the key properties of [[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),5,9,13(18),14,16-heptaen-6-yl]amino] benzoate?
[[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),5,9,13(18),14,16-heptaen-6-yl]amino] benzoate has a molecular weight of 530.58 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),5,9,13(18),14,16-heptaen-6-yl]amino] benzoate is sourced from PubChem (CID 123790344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).