tert-butyl [(3R)-2-[(11S)-7,8-difluoro-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 carbonate

C30H29F2N3O7S — CID 134464756

IUPACtert-butyl [(3R)-2-[(11S)-7,8-difluoro-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 carbonate
SMILESCC(C)(C)OC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
InChIInChI=1S/C30H29F2N3O7S/c1-30(2,3)42-29(38)41-16-40-27-21(36)10-11-34-26(27)28(37)33-12-13-39-14-23(33)35(34)25-17-8-9-20(31)24(32)19(17)15-43-22-7-5-4-6-18(22)25/h4-11,23,25H,12-16H2,1-3H3/t23-,25+/m1/s1
InChIKeyWBBSDTNONICGSB-NOZRDPDXSA-N
MW613.64 g/mol
LogP4.56
Rot. Bonds4

About tert-butyl [(3R)-2-[(11S)-7,8-difluoro-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 carbonate

tert-butyl [(3R)-2-[(11S)-7,8-difluoro-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 carbonate (PubChem CID 134464756) has the molecular formula C30H29F2N3O7S and a molecular weight of 613.64 g/mol. Its IUPAC name is tert-butyl [(3R)-2-[(11S)-7,8-difluoro-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 carbonate.

Molecular Properties

Compound Nametert-butyl [(3R)-2-[(11S)-7,8-difluoro-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 carbonate
PubChem CID134464756
Molecular FormulaC30H29F2N3O7S
Molecular Weight613.64 g/mol
Exact Mass613.17
IUPAC Nametert-butyl [(3R)-2-[(11S)-7,8-difluoro-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 carbonate
SMILESCC(C)(C)OC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
InChIInChI=1S/C30H29F2N3O7S/c1-30(2,3)42-29(38)41-16-40-27-21(36)10-11-34-26(27)28(37)33-12-13-39-14-23(33)35(34)25-17-8-9-20(31)24(32)19(17)15-43-22-7-5-4-6-18(22)25/h4-11,23,25H,12-16H2,1-3H3/t23-,25+/m1/s1
InChIKeyWBBSDTNONICGSB-NOZRDPDXSA-N
XLogP4.56
TPSA99.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.64
LogP ≤ 54.56
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 tert-butyl [(3R)-2-[(11S)-7,8-difluoro-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 carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3R)-2-[(11S)-7,8-difluoro-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 carbonate?
The IUPAC name of tert-butyl [(3R)-2-[(11S)-7,8-difluoro-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 carbonate (CID 134464756) is tert-butyl [(3R)-2-[(11S)-7,8-difluoro-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 carbonate.
What is the SMILES notation for tert-butyl [(3R)-2-[(11S)-7,8-difluoro-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 carbonate?
The canonical SMILES for tert-butyl [(3R)-2-[(11S)-7,8-difluoro-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 carbonate is CC(C)(C)OC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O.
What is the InChIKey of tert-butyl [(3R)-2-[(11S)-7,8-difluoro-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 carbonate?
The InChIKey is WBBSDTNONICGSB-NOZRDPDXSA-N. The full InChI is InChI=1S/C30H29F2N3O7S/c1-30(2,3)42-29(38)41-16-40-27-21(36)10-11-34-26(27)28(37)33-12-13-39-14-23(33)35(34)25-17-8-9-20(31)24(32)19(17)15-43-22-7-5-4-6-18(22)25/h4-11,23,25H,12-16H2,1-3H3/t23-,25+/m1/s1.
What are the key properties of tert-butyl [(3R)-2-[(11S)-7,8-difluoro-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 carbonate?
tert-butyl [(3R)-2-[(11S)-7,8-difluoro-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 carbonate has a molecular weight of 613.64 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(3R)-2-[(11S)-7,8-difluoro-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 carbonate is sourced from PubChem (CID 134464756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).