ethyl 15-chloro-5-fluoro-8-oxo-4-(4-propan-2-ylpiperazin-1-yl)-11-thia-1,3-diazatetracyclo[8.8.0.02,7.012,18]octadeca-2,4,6,9,12(18),13,15-heptaene-9-carboxylate

C25H26ClFN4O3S — CID 143457599

IUPACethyl 15-chloro-5-fluoro-8-oxo-4-(4-propan-2-ylpiperazin-1-yl)-11-thia-1,3-diazatetracyclo[8.8.0.02,7.012,18]octadeca-2,4,6,9,12(18),13,15-heptaene-9-carboxylate
SMILESCCOC(=O)c1c(=O)c2cc(F)c(N3CCN(C(C)C)CC3)nc2n2c3c(sc12)C=CC(Cl)=CC3
InChIInChI=1S/C25H26ClFN4O3S/c1-4-34-25(33)20-21(32)16-13-17(27)23(30-11-9-29(10-12-30)14(2)3)28-22(16)31-18-7-5-15(26)6-8-19(18)35-24(20)31/h5-6,8,13-14H,4,7,9-12H2,1-3H3
InChIKeyYSZNBJSAIGENQQ-UHFFFAOYSA-N
MW517.03 g/mol
LogP4.45
Rot. Bonds4

About ethyl 15-chloro-5-fluoro-8-oxo-4-(4-propan-2-ylpiperazin-1-yl)-11-thia-1,3-diazatetracyclo[8.8.0.02,7.012,18]octadeca-2,4,6,9,12(18),13,15-heptaene-9-carboxylate

ethyl 15-chloro-5-fluoro-8-oxo-4-(4-propan-2-ylpiperazin-1-yl)-11-thia-1,3-diazatetracyclo[8.8.0.02,7.012,18]octadeca-2,4,6,9,12(18),13,15-heptaene-9-carboxylate (PubChem CID 143457599) has the molecular formula C25H26ClFN4O3S and a molecular weight of 517.03 g/mol. Its IUPAC name is ethyl 15-chloro-5-fluoro-8-oxo-4-(4-propan-2-ylpiperazin-1-yl)-11-thia-1,3-diazatetracyclo[8.8.0.02,7.012,18]octadeca-2,4,6,9,12(18),13,15-heptaene-9-carboxylate.

Molecular Properties

Compound Nameethyl 15-chloro-5-fluoro-8-oxo-4-(4-propan-2-ylpiperazin-1-yl)-11-thia-1,3-diazatetracyclo[8.8.0.02,7.012,18]octadeca-2,4,6,9,12(18),13,15-heptaene-9-carboxylate
PubChem CID143457599
Molecular FormulaC25H26ClFN4O3S
Molecular Weight517.03 g/mol
Exact Mass516.14
IUPAC Nameethyl 15-chloro-5-fluoro-8-oxo-4-(4-propan-2-ylpiperazin-1-yl)-11-thia-1,3-diazatetracyclo[8.8.0.02,7.012,18]octadeca-2,4,6,9,12(18),13,15-heptaene-9-carboxylate
SMILESCCOC(=O)c1c(=O)c2cc(F)c(N3CCN(C(C)C)CC3)nc2n2c3c(sc12)C=CC(Cl)=CC3
InChIInChI=1S/C25H26ClFN4O3S/c1-4-34-25(33)20-21(32)16-13-17(27)23(30-11-9-29(10-12-30)14(2)3)28-22(16)31-18-7-5-15(26)6-8-19(18)35-24(20)31/h5-6,8,13-14H,4,7,9-12H2,1-3H3
InChIKeyYSZNBJSAIGENQQ-UHFFFAOYSA-N
XLogP4.45
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 15-chloro-5-fluoro-8-oxo-4-(4-propan-2-ylpiperazin-1-yl)-11-thia-1,3-diazatetracyclo[8.8.0.02,7.012,18]octadeca-2,4,6,9,12(18),13,15-heptaene-9-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 15-chloro-5-fluoro-8-oxo-4-(4-propan-2-ylpiperazin-1-yl)-11-thia-1,3-diazatetracyclo[8.8.0.02,7.012,18]octadeca-2,4,6,9,12(18),13,15-heptaene-9-carboxylate?
The IUPAC name of ethyl 15-chloro-5-fluoro-8-oxo-4-(4-propan-2-ylpiperazin-1-yl)-11-thia-1,3-diazatetracyclo[8.8.0.02,7.012,18]octadeca-2,4,6,9,12(18),13,15-heptaene-9-carboxylate (CID 143457599) is ethyl 15-chloro-5-fluoro-8-oxo-4-(4-propan-2-ylpiperazin-1-yl)-11-thia-1,3-diazatetracyclo[8.8.0.02,7.012,18]octadeca-2,4,6,9,12(18),13,15-heptaene-9-carboxylate.
What is the SMILES notation for ethyl 15-chloro-5-fluoro-8-oxo-4-(4-propan-2-ylpiperazin-1-yl)-11-thia-1,3-diazatetracyclo[8.8.0.02,7.012,18]octadeca-2,4,6,9,12(18),13,15-heptaene-9-carboxylate?
The canonical SMILES for ethyl 15-chloro-5-fluoro-8-oxo-4-(4-propan-2-ylpiperazin-1-yl)-11-thia-1,3-diazatetracyclo[8.8.0.02,7.012,18]octadeca-2,4,6,9,12(18),13,15-heptaene-9-carboxylate is CCOC(=O)c1c(=O)c2cc(F)c(N3CCN(C(C)C)CC3)nc2n2c3c(sc12)C=CC(Cl)=CC3.
What is the InChIKey of ethyl 15-chloro-5-fluoro-8-oxo-4-(4-propan-2-ylpiperazin-1-yl)-11-thia-1,3-diazatetracyclo[8.8.0.02,7.012,18]octadeca-2,4,6,9,12(18),13,15-heptaene-9-carboxylate?
The InChIKey is YSZNBJSAIGENQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O3S/c1-4-34-25(33)20-21(32)16-13-17(27)23(30-11-9-29(10-12-30)14(2)3)28-22(16)31-18-7-5-15(26)6-8-19(18)35-24(20)31/h5-6,8,13-14H,4,7,9-12H2,1-3H3.
What are the key properties of ethyl 15-chloro-5-fluoro-8-oxo-4-(4-propan-2-ylpiperazin-1-yl)-11-thia-1,3-diazatetracyclo[8.8.0.02,7.012,18]octadeca-2,4,6,9,12(18),13,15-heptaene-9-carboxylate?
ethyl 15-chloro-5-fluoro-8-oxo-4-(4-propan-2-ylpiperazin-1-yl)-11-thia-1,3-diazatetracyclo[8.8.0.02,7.012,18]octadeca-2,4,6,9,12(18),13,15-heptaene-9-carboxylate has a molecular weight of 517.03 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-chloro-5-fluoro-8-oxo-4-(4-propan-2-ylpiperazin-1-yl)-11-thia-1,3-diazatetracyclo[8.8.0.02,7.012,18]octadeca-2,4,6,9,12(18),13,15-heptaene-9-carboxylate is sourced from PubChem (CID 143457599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).