[(1S,13R,14R,16S)-12-[(11R)-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] 3-methoxypropanoate

C33H31F2N3O6S — CID 155174949

IUPAC[(1S,13R,14R,16S)-12-[(11R)-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] 3-methoxypropanoate
SMILESCOCCC(=O)Oc1c2n(ccc1=O)N([C@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1[C@H]3C[C@@H]4CC[C@@]3(CCN1C2=O)O4
InChIInChI=1S/C33H31F2N3O6S/c1-42-15-10-26(40)43-30-24(39)9-13-37-29(30)32(41)36-14-12-33-11-8-18(44-33)16-22(33)31(36)38(37)28-19-6-7-23(34)27(35)21(19)17-45-25-5-3-2-4-20(25)28/h2-7,9,13,18,22,28,31H,8,10-12,14-17H2,1H3/t18-,22+,28+,31+,33-/m0/s1
InChIKeyNDZXWWQDTDLMJL-WRRCKNNWSA-N
MW635.69 g/mol
LogP4.53
Rot. Bonds5

About [(1S,13R,14R,16S)-12-[(11R)-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] 3-methoxypropanoate

[(1S,13R,14R,16S)-12-[(11R)-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] 3-methoxypropanoate (PubChem CID 155174949) has the molecular formula C33H31F2N3O6S and a molecular weight of 635.69 g/mol. Its IUPAC name is [(1S,13R,14R,16S)-12-[(11R)-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] 3-methoxypropanoate.

Molecular Properties

Compound Name[(1S,13R,14R,16S)-12-[(11R)-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] 3-methoxypropanoate
PubChem CID155174949
Molecular FormulaC33H31F2N3O6S
Molecular Weight635.69 g/mol
Exact Mass635.19
IUPAC Name[(1S,13R,14R,16S)-12-[(11R)-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] 3-methoxypropanoate
SMILESCOCCC(=O)Oc1c2n(ccc1=O)N([C@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1[C@H]3C[C@@H]4CC[C@@]3(CCN1C2=O)O4
InChIInChI=1S/C33H31F2N3O6S/c1-42-15-10-26(40)43-30-24(39)9-13-37-29(30)32(41)36-14-12-33-11-8-18(44-33)16-22(33)31(36)38(37)28-19-6-7-23(34)27(35)21(19)17-45-25-5-3-2-4-20(25)28/h2-7,9,13,18,22,28,31H,8,10-12,14-17H2,1H3/t18-,22+,28+,31+,33-/m0/s1
InChIKeyNDZXWWQDTDLMJL-WRRCKNNWSA-N
XLogP4.53
TPSA90.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.69
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(1S,13R,14R,16S)-12-[(11R)-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] 3-methoxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,13R,14R,16S)-12-[(11R)-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] 3-methoxypropanoate?
The IUPAC name of [(1S,13R,14R,16S)-12-[(11R)-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] 3-methoxypropanoate (CID 155174949) is [(1S,13R,14R,16S)-12-[(11R)-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] 3-methoxypropanoate.
What is the SMILES notation for [(1S,13R,14R,16S)-12-[(11R)-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] 3-methoxypropanoate?
The canonical SMILES for [(1S,13R,14R,16S)-12-[(11R)-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] 3-methoxypropanoate is COCCC(=O)Oc1c2n(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-[(11R)-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] 3-methoxypropanoate?
The InChIKey is NDZXWWQDTDLMJL-WRRCKNNWSA-N. The full InChI is InChI=1S/C33H31F2N3O6S/c1-42-15-10-26(40)43-30-24(39)9-13-37-29(30)32(41)36-14-12-33-11-8-18(44-33)16-22(33)31(36)38(37)28-19-6-7-23(34)27(35)21(19)17-45-25-5-3-2-4-20(25)28/h2-7,9,13,18,22,28,31H,8,10-12,14-17H2,1H3/t18-,22+,28+,31+,33-/m0/s1.
What are the key properties of [(1S,13R,14R,16S)-12-[(11R)-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] 3-methoxypropanoate?
[(1S,13R,14R,16S)-12-[(11R)-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] 3-methoxypropanoate has a molecular weight of 635.69 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,13R,14R,16S)-12-[(11R)-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] 3-methoxypropanoate is sourced from PubChem (CID 155174949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).