[5-butyl-2-(7,8-difluoro-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

C33H35F2N3O4S — CID 155705287

IUPAC[5-butyl-2-(7,8-difluoro-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(C3c4ccccc4SCc4c3ccc(F)c4F)C2C1
InChIInChI=1S/C33H35F2N3O4S/c1-4-5-8-20-13-15-36-27(17-20)38(37-16-14-25(39)31(30(37)32(36)40)42-33(41)19(2)3)29-21-11-12-24(34)28(35)23(21)18-43-26-10-7-6-9-22(26)29/h6-7,9-12,14,16,19-20,27,29H,4-5,8,13,15,17-18H2,1-3H3
InChIKeyTUOIZQBVCXUGLK-UHFFFAOYSA-N
MW607.72 g/mol
LogP6.40
Rot. Bonds6

About [5-butyl-2-(7,8-difluoro-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-(7,8-difluoro-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 155705287) has the molecular formula C33H35F2N3O4S and a molecular weight of 607.72 g/mol. Its IUPAC name is [5-butyl-2-(7,8-difluoro-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-(7,8-difluoro-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 CID155705287
Molecular FormulaC33H35F2N3O4S
Molecular Weight607.72 g/mol
Exact Mass607.23
IUPAC Name[5-butyl-2-(7,8-difluoro-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(C3c4ccccc4SCc4c3ccc(F)c4F)C2C1
InChIInChI=1S/C33H35F2N3O4S/c1-4-5-8-20-13-15-36-27(17-20)38(37-16-14-25(39)31(30(37)32(36)40)42-33(41)19(2)3)29-21-11-12-24(34)28(35)23(21)18-43-26-10-7-6-9-22(26)29/h6-7,9-12,14,16,19-20,27,29H,4-5,8,13,15,17-18H2,1-3H3
InChIKeyTUOIZQBVCXUGLK-UHFFFAOYSA-N
XLogP6.40
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.72
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-butyl-2-(7,8-difluoro-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-(7,8-difluoro-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-(7,8-difluoro-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 155705287) is [5-butyl-2-(7,8-difluoro-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-(7,8-difluoro-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-(7,8-difluoro-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(C3c4ccccc4SCc4c3ccc(F)c4F)C2C1.
What is the InChIKey of [5-butyl-2-(7,8-difluoro-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 TUOIZQBVCXUGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N3O4S/c1-4-5-8-20-13-15-36-27(17-20)38(37-16-14-25(39)31(30(37)32(36)40)42-33(41)19(2)3)29-21-11-12-24(34)28(35)23(21)18-43-26-10-7-6-9-22(26)29/h6-7,9-12,14,16,19-20,27,29H,4-5,8,13,15,17-18H2,1-3H3.
What are the key properties of [5-butyl-2-(7,8-difluoro-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-(7,8-difluoro-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 607.72 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-butyl-2-(7,8-difluoro-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 155705287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).