2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;propane

C36H38FN3O3S — CID 155705271

IUPAC2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;propane
SMILESCC1CCN2C(=O)c3c(OCc4ccccc4)c(=O)ccn3N(C3c4ccccc4SCc4cccc(F)c43)C2C1.CCC
InChIInChI=1S/C33H30FN3O3S.C3H8/c1-21-14-16-35-28(18-21)37(30-24-11-5-6-13-27(24)41-20-23-10-7-12-25(34)29(23)30)36-17-15-26(38)32(31(36)33(35)39)40-19-22-8-3-2-4-9-22;1-3-2/h2-13,15,17,21,28,30H,14,16,18-20H2,1H3;3H2,1-2H3
InChIKeyDWSVVRKNMVJIPE-UHFFFAOYSA-N
MW611.78 g/mol
LogP7.53
Rot. Bonds4

About 2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;propane

2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;propane (PubChem CID 155705271) has the molecular formula C36H38FN3O3S and a molecular weight of 611.78 g/mol. Its IUPAC name is 2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;propane.

Molecular Properties

Compound Name2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;propane
PubChem CID155705271
Molecular FormulaC36H38FN3O3S
Molecular Weight611.78 g/mol
Exact Mass611.26
IUPAC Name2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;propane
SMILESCC1CCN2C(=O)c3c(OCc4ccccc4)c(=O)ccn3N(C3c4ccccc4SCc4cccc(F)c43)C2C1.CCC
InChIInChI=1S/C33H30FN3O3S.C3H8/c1-21-14-16-35-28(18-21)37(30-24-11-5-6-13-27(24)41-20-23-10-7-12-25(34)29(23)30)36-17-15-26(38)32(31(36)33(35)39)40-19-22-8-3-2-4-9-22;1-3-2/h2-13,15,17,21,28,30H,14,16,18-20H2,1H3;3H2,1-2H3
InChIKeyDWSVVRKNMVJIPE-UHFFFAOYSA-N
XLogP7.53
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.78
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;propane with MolForge

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Related Compounds

(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 138698725
(3R,6R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-methyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 138698760
[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
(1R,13R)-13-methyl-7-phenylmethoxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione
CID 174002724
[(3R)-2-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-methoxyethyl carbonate
CID 134464659
(3R)-5,5-difluoro-2-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 167281408
(3R,5R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 134464635
2-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 134318901
(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-(pyridin-4-ylmethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 134464649
1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-4,6-dione
CID 146304637
(3R)-2-(6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 152719539
[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

Frequently Asked Questions

What is the IUPAC name of 2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;propane?
The IUPAC name of 2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;propane (CID 155705271) is 2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;propane.
What is the SMILES notation for 2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;propane?
The canonical SMILES for 2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;propane is CC1CCN2C(=O)c3c(OCc4ccccc4)c(=O)ccn3N(C3c4ccccc4SCc4cccc(F)c43)C2C1.CCC.
What is the InChIKey of 2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;propane?
The InChIKey is DWSVVRKNMVJIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O3S.C3H8/c1-21-14-16-35-28(18-21)37(30-24-11-5-6-13-27(24)41-20-23-10-7-12-25(34)29(23)30)36-17-15-26(38)32(31(36)33(35)39)40-19-22-8-3-2-4-9-22;1-3-2/h2-13,15,17,21,28,30H,14,16,18-20H2,1H3;3H2,1-2H3.
What are the key properties of 2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;propane?
2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;propane has a molecular weight of 611.78 g/mol, XLogP of 7.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;propane is sourced from PubChem (CID 155705271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).