methyl 4-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperazine-1-carboxylate

C20H17FN4O3S — CID 67376020

IUPACmethyl 4-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3s2)CC1
InChIInChI=1S/C20H17FN4O3S/c1-28-20(27)25-8-6-24(7-9-25)19-23-16-12-3-2-11(21)10-14(12)15-13(17(16)29-19)4-5-22-18(15)26/h2-5,10H,6-9H2,1H3,(H,22,26)
InChIKeyBHFSRHDZDKWIDG-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.32
Rot. Bonds1

About methyl 4-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperazine-1-carboxylate

methyl 4-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperazine-1-carboxylate (PubChem CID 67376020) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is methyl 4-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperazine-1-carboxylate
PubChem CID67376020
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC Namemethyl 4-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3s2)CC1
InChIInChI=1S/C20H17FN4O3S/c1-28-20(27)25-8-6-24(7-9-25)19-23-16-12-3-2-11(21)10-14(12)15-13(17(16)29-19)4-5-22-18(15)26/h2-5,10H,6-9H2,1H3,(H,22,26)
InChIKeyBHFSRHDZDKWIDG-UHFFFAOYSA-N
XLogP3.32
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 4-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

15-fluoro-4-(4-oxopiperidin-1-yl)-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 67377168
1-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperidine-4-carboxylic acid
CID 67376510
15-fluoro-4-[4-hydroxy-4-(methylaminomethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 67356541
15-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 68593082
15-fluoro-4-(3-hydroxypiperidin-1-yl)-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 67376725
15-fluoro-4-(1-hydroxy-4-oxocyclohexyl)-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 67376167
15-fluoro-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 87509301
15-fluoro-4-(4-hydroxypiperidin-1-yl)-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 67377307
methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate
CID 110818577
4-tert-butyl-15-fluoro-3-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;4-tert-butyl-15-fluoro-5-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 157238233
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 41116447
15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
CID 22574188

Frequently Asked Questions

What is the IUPAC name of methyl 4-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperazine-1-carboxylate (CID 67376020) is methyl 4-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperazine-1-carboxylate is COC(=O)N1CCN(c2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3s2)CC1.
What is the InChIKey of methyl 4-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperazine-1-carboxylate?
The InChIKey is BHFSRHDZDKWIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S/c1-28-20(27)25-8-6-24(7-9-25)19-23-16-12-3-2-11(21)10-14(12)15-13(17(16)29-19)4-5-22-18(15)26/h2-5,10H,6-9H2,1H3,(H,22,26).
What are the key properties of methyl 4-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperazine-1-carboxylate?
methyl 4-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperazine-1-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 67376020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).