[(1S,13R,14R,16S)-12-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5,8-dioxo-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-dien-7-yl]oxymethyl 3-methoxypropanoate

C34H33F2N3O7S — CID 155174874

IUPAC[(1S,13R,14R,16S)-12-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5,8-dioxo-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-dien-7-yl]oxymethyl 3-methoxypropanoate
SMILESCOCCC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1[C@H]3C[C@@H]4CC[C@@]3(CCN1C2=O)O4
InChIInChI=1S/C34H33F2N3O7S/c1-43-15-10-27(41)44-18-45-31-25(40)9-13-38-30(31)33(42)37-14-12-34-11-8-19(46-34)16-23(34)32(37)39(38)29-20-6-7-24(35)28(36)22(20)17-47-26-5-3-2-4-21(26)29/h2-7,9,13,19,23,29,32H,8,10-12,14-18H2,1H3/t19-,23+,29-,32+,34-/m0/s1
InChIKeyBWASFGFESCYSAN-GGFAEBRPSA-N
MW665.72 g/mol
LogP4.50
Rot. Bonds7

About [(1S,13R,14R,16S)-12-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5,8-dioxo-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-dien-7-yl]oxymethyl 3-methoxypropanoate

[(1S,13R,14R,16S)-12-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5,8-dioxo-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-dien-7-yl]oxymethyl 3-methoxypropanoate (PubChem CID 155174874) has the molecular formula C34H33F2N3O7S and a molecular weight of 665.72 g/mol. Its IUPAC name is [(1S,13R,14R,16S)-12-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5,8-dioxo-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-dien-7-yl]oxymethyl 3-methoxypropanoate.

Molecular Properties

Compound Name[(1S,13R,14R,16S)-12-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5,8-dioxo-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-dien-7-yl]oxymethyl 3-methoxypropanoate
PubChem CID155174874
Molecular FormulaC34H33F2N3O7S
Molecular Weight665.72 g/mol
Exact Mass665.20
IUPAC Name[(1S,13R,14R,16S)-12-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5,8-dioxo-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-dien-7-yl]oxymethyl 3-methoxypropanoate
SMILESCOCCC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1[C@H]3C[C@@H]4CC[C@@]3(CCN1C2=O)O4
InChIInChI=1S/C34H33F2N3O7S/c1-43-15-10-27(41)44-18-45-31-25(40)9-13-38-30(31)33(42)37-14-12-34-11-8-19(46-34)16-23(34)32(37)39(38)29-20-6-7-24(35)28(36)22(20)17-47-26-5-3-2-4-21(26)29/h2-7,9,13,19,23,29,32H,8,10-12,14-18H2,1H3/t19-,23+,29-,32+,34-/m0/s1
InChIKeyBWASFGFESCYSAN-GGFAEBRPSA-N
XLogP4.50
TPSA99.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.72
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1S,13R,14R,16S)-12-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5,8-dioxo-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-dien-7-yl]oxymethyl 3-methoxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,13R,14R,16S)-12-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5,8-dioxo-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-dien-7-yl]oxymethyl 3-methoxypropanoate?
The IUPAC name of [(1S,13R,14R,16S)-12-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5,8-dioxo-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-dien-7-yl]oxymethyl 3-methoxypropanoate (CID 155174874) is [(1S,13R,14R,16S)-12-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5,8-dioxo-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-dien-7-yl]oxymethyl 3-methoxypropanoate.
What is the SMILES notation for [(1S,13R,14R,16S)-12-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5,8-dioxo-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-dien-7-yl]oxymethyl 3-methoxypropanoate?
The canonical SMILES for [(1S,13R,14R,16S)-12-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5,8-dioxo-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-dien-7-yl]oxymethyl 3-methoxypropanoate is COCCC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1[C@H]3C[C@@H]4CC[C@@]3(CCN1C2=O)O4.
What is the InChIKey of [(1S,13R,14R,16S)-12-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5,8-dioxo-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-dien-7-yl]oxymethyl 3-methoxypropanoate?
The InChIKey is BWASFGFESCYSAN-GGFAEBRPSA-N. The full InChI is InChI=1S/C34H33F2N3O7S/c1-43-15-10-27(41)44-18-45-31-25(40)9-13-38-30(31)33(42)37-14-12-34-11-8-19(46-34)16-23(34)32(37)39(38)29-20-6-7-24(35)28(36)22(20)17-47-26-5-3-2-4-21(26)29/h2-7,9,13,19,23,29,32H,8,10-12,14-18H2,1H3/t19-,23+,29-,32+,34-/m0/s1.
What are the key properties of [(1S,13R,14R,16S)-12-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5,8-dioxo-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-dien-7-yl]oxymethyl 3-methoxypropanoate?
[(1S,13R,14R,16S)-12-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5,8-dioxo-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-dien-7-yl]oxymethyl 3-methoxypropanoate has a molecular weight of 665.72 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,13R,14R,16S)-12-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5,8-dioxo-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-dien-7-yl]oxymethyl 3-methoxypropanoate is sourced from PubChem (CID 155174874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).