[5-butyl-2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] 2-methylpropanoate

C33H36FN3O4S — CID 155705283

IUPAC[5-butyl-2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] 2-methylpropanoate
SMILESCCCCC1CCN2C(=O)c3c(OC(=O)C(C)C)c(=O)ccn3N(C3c4ccccc4SCc4cccc(F)c43)C2C1
InChIInChI=1S/C33H36FN3O4S/c1-4-5-9-21-14-16-35-27(18-21)37(36-17-15-25(38)31(30(36)32(35)39)41-33(40)20(2)3)29-23-11-6-7-13-26(23)42-19-22-10-8-12-24(34)28(22)29/h6-8,10-13,15,17,20-21,27,29H,4-5,9,14,16,18-19H2,1-3H3
InChIKeyJTYCJHSMXXAWMD-UHFFFAOYSA-N
MW589.73 g/mol
LogP6.26
Rot. Bonds6

About [5-butyl-2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] 2-methylpropanoate

[5-butyl-2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] 2-methylpropanoate (PubChem CID 155705283) has the molecular formula C33H36FN3O4S and a molecular weight of 589.73 g/mol. Its IUPAC name is [5-butyl-2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[5-butyl-2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] 2-methylpropanoate
PubChem CID155705283
Molecular FormulaC33H36FN3O4S
Molecular Weight589.73 g/mol
Exact Mass589.24
IUPAC Name[5-butyl-2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] 2-methylpropanoate
SMILESCCCCC1CCN2C(=O)c3c(OC(=O)C(C)C)c(=O)ccn3N(C3c4ccccc4SCc4cccc(F)c43)C2C1
InChIInChI=1S/C33H36FN3O4S/c1-4-5-9-21-14-16-35-27(18-21)37(36-17-15-25(38)31(30(36)32(35)39)41-33(40)20(2)3)29-23-11-6-7-13-26(23)42-19-22-10-8-12-24(34)28(22)29/h6-8,10-13,15,17,20-21,27,29H,4-5,9,14,16,18-19H2,1-3H3
InChIKeyJTYCJHSMXXAWMD-UHFFFAOYSA-N
XLogP6.26
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.73
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-butyl-2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-butyl-2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] 2-methylpropanoate?
The IUPAC name of [5-butyl-2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] 2-methylpropanoate (CID 155705283) is [5-butyl-2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] 2-methylpropanoate.
What is the SMILES notation for [5-butyl-2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] 2-methylpropanoate?
The canonical SMILES for [5-butyl-2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] 2-methylpropanoate is CCCCC1CCN2C(=O)c3c(OC(=O)C(C)C)c(=O)ccn3N(C3c4ccccc4SCc4cccc(F)c43)C2C1.
What is the InChIKey of [5-butyl-2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] 2-methylpropanoate?
The InChIKey is JTYCJHSMXXAWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O4S/c1-4-5-9-21-14-16-35-27(18-21)37(36-17-15-25(38)31(30(36)32(35)39)41-33(40)20(2)3)29-23-11-6-7-13-26(23)42-19-22-10-8-12-24(34)28(22)29/h6-8,10-13,15,17,20-21,27,29H,4-5,9,14,16,18-19H2,1-3H3.
What are the key properties of [5-butyl-2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] 2-methylpropanoate?
[5-butyl-2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] 2-methylpropanoate has a molecular weight of 589.73 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-butyl-2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] 2-methylpropanoate is sourced from PubChem (CID 155705283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).