[(3R,5R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-5-methyl-12-oxo-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl]oxymethyl methyl carbonate

C29H29FN3O6S+ — CID 145333634

IUPAC[(3R,5R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-5-methyl-12-oxo-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(c(-c3cc(F)cc4c3Cc3ccccc3SC4)cc1=O)N[C@@H]1C[C@H](C)CC[N+]1=C2O
InChIInChI=1S/C29H28FN3O6S/c1-16-7-8-32-25(9-16)31-33-22(13-23(34)27(26(33)28(32)35)38-15-39-29(36)37-2)21-12-19(30)10-18-14-40-24-6-4-3-5-17(24)11-20(18)21/h3-6,10,12-13,16,25,31H,7-9,11,14-15H2,1-2H3/p+1/t16-,25+/m1/s1
InChIKeyCFZYHGXDZMRKTH-CPJLOUKISA-O
MW566.63 g/mol
LogP4.60
Rot. Bonds4

About [(3R,5R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-5-methyl-12-oxo-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl]oxymethyl methyl carbonate

[(3R,5R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-5-methyl-12-oxo-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl]oxymethyl methyl carbonate (PubChem CID 145333634) has the molecular formula C29H29FN3O6S+ and a molecular weight of 566.63 g/mol. Its IUPAC name is [(3R,5R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-5-methyl-12-oxo-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl]oxymethyl methyl carbonate.

Molecular Properties

Compound Name[(3R,5R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-5-methyl-12-oxo-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl]oxymethyl methyl carbonate
PubChem CID145333634
Molecular FormulaC29H29FN3O6S+
Molecular Weight566.63 g/mol
Exact Mass566.18
IUPAC Name[(3R,5R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-5-methyl-12-oxo-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(c(-c3cc(F)cc4c3Cc3ccccc3SC4)cc1=O)N[C@@H]1C[C@H](C)CC[N+]1=C2O
InChIInChI=1S/C29H28FN3O6S/c1-16-7-8-32-25(9-16)31-33-22(13-23(34)27(26(33)28(32)35)38-15-39-29(36)37-2)21-12-19(30)10-18-14-40-24-6-4-3-5-17(24)11-20(18)21/h3-6,10,12-13,16,25,31H,7-9,11,14-15H2,1-2H3/p+1/t16-,25+/m1/s1
InChIKeyCFZYHGXDZMRKTH-CPJLOUKISA-O
XLogP4.60
TPSA102.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.63
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-5-methyl-12-oxo-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl]oxymethyl methyl carbonate?
The IUPAC name of [(3R,5R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-5-methyl-12-oxo-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl]oxymethyl methyl carbonate (CID 145333634) is [(3R,5R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-5-methyl-12-oxo-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl]oxymethyl methyl carbonate.
What is the SMILES notation for [(3R,5R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-5-methyl-12-oxo-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl]oxymethyl methyl carbonate?
The canonical SMILES for [(3R,5R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-5-methyl-12-oxo-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(c(-c3cc(F)cc4c3Cc3ccccc3SC4)cc1=O)N[C@@H]1C[C@H](C)CC[N+]1=C2O.
What is the InChIKey of [(3R,5R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-5-methyl-12-oxo-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl]oxymethyl methyl carbonate?
The InChIKey is CFZYHGXDZMRKTH-CPJLOUKISA-O. The full InChI is InChI=1S/C29H28FN3O6S/c1-16-7-8-32-25(9-16)31-33-22(13-23(34)27(26(33)28(32)35)38-15-39-29(36)37-2)21-12-19(30)10-18-14-40-24-6-4-3-5-17(24)11-20(18)21/h3-6,10,12-13,16,25,31H,7-9,11,14-15H2,1-2H3/p+1/t16-,25+/m1/s1.
What are the key properties of [(3R,5R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-5-methyl-12-oxo-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl]oxymethyl methyl carbonate?
[(3R,5R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-5-methyl-12-oxo-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl]oxymethyl methyl carbonate has a molecular weight of 566.63 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-5-methyl-12-oxo-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 145333634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).