acetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C33H31N3O4S — CID 145179433

IUPACacetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESC#C.O=C1c2c(OCc3ccccc3)c(=O)ccn2N[C@@H]2COCCN12.c1ccc2c(c1)CSc1ccccc1C2
InChIInChI=1S/C17H17N3O4.C14H12S.C2H2/c21-13-6-7-20-15(16(13)24-10-12-4-2-1-3-5-12)17(22)19-8-9-23-11-14(19)18-20;1-2-7-13-10-15-14-8-4-3-6-12(14)9-11(13)5-1;1-2/h1-7,14,18H,8-11H2;1-8H,9-10H2;1-2H/t14-;;/m0../s1
InChIKeyBMNDYEAEVQHOAD-UTLKBRERSA-N
MW565.70 g/mol
LogP4.92
Rot. Bonds3

About acetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

acetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 145179433) has the molecular formula C33H31N3O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is acetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Nameacetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID145179433
Molecular FormulaC33H31N3O4S
Molecular Weight565.70 g/mol
Exact Mass565.20
IUPAC Nameacetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESC#C.O=C1c2c(OCc3ccccc3)c(=O)ccn2N[C@@H]2COCCN12.c1ccc2c(c1)CSc1ccccc1C2
InChIInChI=1S/C17H17N3O4.C14H12S.C2H2/c21-13-6-7-20-15(16(13)24-10-12-4-2-1-3-5-12)17(22)19-8-9-23-11-14(19)18-20;1-2-7-13-10-15-14-8-4-3-6-12(14)9-11(13)5-1;1-2/h1-7,14,18H,8-11H2;1-8H,9-10H2;1-2H/t14-;;/m0../s1
InChIKeyBMNDYEAEVQHOAD-UTLKBRERSA-N
XLogP4.92
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze acetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of acetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 145179433) is acetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for acetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for acetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is C#C.O=C1c2c(OCc3ccccc3)c(=O)ccn2N[C@@H]2COCCN12.c1ccc2c(c1)CSc1ccccc1C2.
What is the InChIKey of acetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is BMNDYEAEVQHOAD-UTLKBRERSA-N. The full InChI is InChI=1S/C17H17N3O4.C14H12S.C2H2/c21-13-6-7-20-15(16(13)24-10-12-4-2-1-3-5-12)17(22)19-8-9-23-11-14(19)18-20;1-2-7-13-10-15-14-8-4-3-6-12(14)9-11(13)5-1;1-2/h1-7,14,18H,8-11H2;1-8H,9-10H2;1-2H/t14-;;/m0../s1.
What are the key properties of acetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
acetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 565.70 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 145179433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).