4-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-N-methylbenzamide

C23H19N3O6S — CID 98789100

IUPAC4-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C(=C(N)S[C@H]3C2=O)C(=O)Oc2c(OC)cccc24)cc1
InChIInChI=1S/C23H19N3O6S/c1-25-20(27)10-6-8-11(9-7-10)26-21(28)15-14-12-4-3-5-13(31-2)17(12)32-23(30)16(14)19(24)33-18(15)22(26)29/h3-9,14-15,18H,24H2,1-2H3,(H,25,27)/t14-,15+,18-/m1/s1
InChIKeyREXNQECAGLTLRP-RVKKMQEKSA-N
MW465.49 g/mol
LogP1.53
Rot. Bonds3

About 4-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-N-methylbenzamide

4-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-N-methylbenzamide (PubChem CID 98789100) has the molecular formula C23H19N3O6S and a molecular weight of 465.49 g/mol. Its IUPAC name is 4-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-N-methylbenzamide
PubChem CID98789100
Molecular FormulaC23H19N3O6S
Molecular Weight465.49 g/mol
Exact Mass465.10
IUPAC Name4-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C(=C(N)S[C@H]3C2=O)C(=O)Oc2c(OC)cccc24)cc1
InChIInChI=1S/C23H19N3O6S/c1-25-20(27)10-6-8-11(9-7-10)26-21(28)15-14-12-4-3-5-13(31-2)17(12)32-23(30)16(14)19(24)33-18(15)22(26)29/h3-9,14-15,18H,24H2,1-2H3,(H,25,27)/t14-,15+,18-/m1/s1
InChIKeyREXNQECAGLTLRP-RVKKMQEKSA-N
XLogP1.53
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-N-methylbenzamide with MolForge

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Related Compounds

4-[(1R,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-N-methylbenzamide
CID 100821828
(1S,13R,17R)-11-amino-15-(3,4-dimethoxyphenyl)-6-methoxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione
CID 98199634
methyl 3-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-4-methoxybenzoate
CID 98199416
4-[(1S,13R,17R)-11-amino-6-ethoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]benzoic acid
CID 98206875
(1S,13S,17S)-11-amino-6-methoxy-15-(3-methoxyphenyl)-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione
CID 96558818
methyl 2-[(1S,13S,17R)-11-amino-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10-tetraen-15-yl]benzoate
CID 98201298
(1R,13S,17S)-11-amino-15-(2,5-dimethoxyphenyl)-5-hydroxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione
CID 96557730
4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylbenzamide
CID 98272705
ethyl 4-[[2-[11-(4-ethoxycarbonylphenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 43847339
ethyl 4-[(8S)-8-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 78581002
ethyl 4-[8-(2-methoxyphenyl)-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 43847457
methyl 4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 1278506

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-N-methylbenzamide?
The IUPAC name of 4-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-N-methylbenzamide (CID 98789100) is 4-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-N-methylbenzamide?
The canonical SMILES for 4-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-N-methylbenzamide is CNC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C(=C(N)S[C@H]3C2=O)C(=O)Oc2c(OC)cccc24)cc1.
What is the InChIKey of 4-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-N-methylbenzamide?
The InChIKey is REXNQECAGLTLRP-RVKKMQEKSA-N. The full InChI is InChI=1S/C23H19N3O6S/c1-25-20(27)10-6-8-11(9-7-10)26-21(28)15-14-12-4-3-5-13(31-2)17(12)32-23(30)16(14)19(24)33-18(15)22(26)29/h3-9,14-15,18H,24H2,1-2H3,(H,25,27)/t14-,15+,18-/m1/s1.
What are the key properties of 4-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-N-methylbenzamide?
4-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-N-methylbenzamide has a molecular weight of 465.49 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-N-methylbenzamide is sourced from PubChem (CID 98789100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).