[(1R,2S)-18-[(11R)-8,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11,14-dioxo-10,17,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-4,6,12,15-tetraen-13-yl]oxymethyl methyl carbonate

About [(1R,2S)-18-[(11R)-8,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11,14-dioxo-10,17,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-4,6,12,15-tetraen-13-yl]oxymethyl methyl carbonate

[(1R,2S)-18-[(11R)-8,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11,14-dioxo-10,17,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-4,6,12,15-tetraen-13-yl]oxymethyl methyl carbonate (PubChem CID 155705306) has the molecular formula C32H27F2N3O6S and a molecular weight of 619.65 g/mol. Its IUPAC name is [(1R,2S)-18-[(11R)-8,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11,14-dioxo-10,17,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-4,6,12,15-tetraen-13-yl]oxymethyl methyl carbonate.

Molecular Properties

Compound Name	[(1R,2S)-18-[(11R)-8,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11,14-dioxo-10,17,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-4,6,12,15-tetraen-13-yl]oxymethyl methyl carbonate
PubChem CID	155705306
Molecular Formula	C32H27F2N3O6S
Molecular Weight	619.65 g/mol
Exact Mass	619.16
IUPAC Name	[(1R,2S)-18-[(11R)-8,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11,14-dioxo-10,17,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-4,6,12,15-tetraen-13-yl]oxymethyl methyl carbonate
SMILES	COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3cc(F)c(F)cc3CSc3ccccc31)[C@@H]1[C@H]3CC=CC=C3CCN1C2=O
InChI	InChI=1S/C32H27F2N3O6S/c1-41-32(40)43-17-42-29-25(38)11-13-36-28(29)31(39)35-12-10-18-6-2-3-7-20(18)30(35)37(36)27-21-8-4-5-9-26(21)44-16-19-14-23(33)24(34)15-22(19)27/h2-6,8-9,11,13-15,20,27,30H,7,10,12,16-17H2,1H3/t20-,27-,30+/m0/s1
InChIKey	CONVATSWVDPGLT-DJQFERDUSA-N
XLogP	5.27
TPSA	90.31 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	4
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.65
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-18-[(11R)-8,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11,14-dioxo-10,17,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-4,6,12,15-tetraen-13-yl]oxymethyl methyl carbonate?

The IUPAC name of [(1R,2S)-18-[(11R)-8,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11,14-dioxo-10,17,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-4,6,12,15-tetraen-13-yl]oxymethyl methyl carbonate (CID 155705306) is [(1R,2S)-18-[(11R)-8,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11,14-dioxo-10,17,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-4,6,12,15-tetraen-13-yl]oxymethyl methyl carbonate.

What is the SMILES notation for [(1R,2S)-18-[(11R)-8,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11,14-dioxo-10,17,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-4,6,12,15-tetraen-13-yl]oxymethyl methyl carbonate?

The canonical SMILES for [(1R,2S)-18-[(11R)-8,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11,14-dioxo-10,17,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-4,6,12,15-tetraen-13-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3cc(F)c(F)cc3CSc3ccccc31)[C@@H]1[C@H]3CC=CC=C3CCN1C2=O.

What is the InChIKey of [(1R,2S)-18-[(11R)-8,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11,14-dioxo-10,17,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-4,6,12,15-tetraen-13-yl]oxymethyl methyl carbonate?

The InChIKey is CONVATSWVDPGLT-DJQFERDUSA-N. The full InChI is InChI=1S/C32H27F2N3O6S/c1-41-32(40)43-17-42-29-25(38)11-13-36-28(29)31(39)35-12-10-18-6-2-3-7-20(18)30(35)37(36)27-21-8-4-5-9-26(21)44-16-19-14-23(33)24(34)15-22(19)27/h2-6,8-9,11,13-15,20,27,30H,7,10,12,16-17H2,1H3/t20-,27-,30+/m0/s1.

What are the key properties of [(1R,2S)-18-[(11R)-8,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11,14-dioxo-10,17,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-4,6,12,15-tetraen-13-yl]oxymethyl methyl carbonate?

[(1R,2S)-18-[(11R)-8,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11,14-dioxo-10,17,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-4,6,12,15-tetraen-13-yl]oxymethyl methyl carbonate has a molecular weight of 619.65 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-18-[(11R)-8,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11,14-dioxo-10,17,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-4,6,12,15-tetraen-13-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 155705306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).