4-O-[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-12-oxo-5-oxa-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl] 1-O-methyl butanedioate

C29H26F2N3O7S+ — CID 145179530

IUPAC4-O-[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-12-oxo-5-oxa-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)Oc1c2n(c(-c3cc(F)c(F)c4c3Cc3ccccc3SC4)cc1=O)N[C@@H]1COCC[N+]1=C2O
InChIInChI=1S/C29H25F2N3O7S/c1-39-24(36)6-7-25(37)41-28-21(35)12-20(34-27(28)29(38)33-8-9-40-13-23(33)32-34)17-11-19(30)26(31)18-14-42-22-5-3-2-4-15(22)10-16(17)18/h2-5,11-12,23,32H,6-10,13-14H2,1H3/p+1/t23-/m0/s1
InChIKeyKNKFOIAKAAVPSL-QHCPKHFHSA-O
MW598.60 g/mol
LogP3.08
Rot. Bonds5

About 4-O-[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-12-oxo-5-oxa-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl] 1-O-methyl butanedioate

4-O-[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-12-oxo-5-oxa-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl] 1-O-methyl butanedioate (PubChem CID 145179530) has the molecular formula C29H26F2N3O7S+ and a molecular weight of 598.60 g/mol. Its IUPAC name is 4-O-[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-12-oxo-5-oxa-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-12-oxo-5-oxa-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl] 1-O-methyl butanedioate
PubChem CID145179530
Molecular FormulaC29H26F2N3O7S+
Molecular Weight598.60 g/mol
Exact Mass598.15
IUPAC Name4-O-[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-12-oxo-5-oxa-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)Oc1c2n(c(-c3cc(F)c(F)c4c3Cc3ccccc3SC4)cc1=O)N[C@@H]1COCC[N+]1=C2O
InChIInChI=1S/C29H25F2N3O7S/c1-39-24(36)6-7-25(37)41-28-21(35)12-20(34-27(28)29(38)33-8-9-40-13-23(33)32-34)17-11-19(30)26(31)18-14-42-22-5-3-2-4-15(22)10-16(17)18/h2-5,11-12,23,32H,6-10,13-14H2,1H3/p+1/t23-/m0/s1
InChIKeyKNKFOIAKAAVPSL-QHCPKHFHSA-O
XLogP3.08
TPSA119.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.60
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-O-[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-12-oxo-5-oxa-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl] 1-O-methyl butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-12-oxo-5-oxa-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-12-oxo-5-oxa-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl] 1-O-methyl butanedioate (CID 145179530) is 4-O-[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-12-oxo-5-oxa-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-12-oxo-5-oxa-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-12-oxo-5-oxa-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl] 1-O-methyl butanedioate is COC(=O)CCC(=O)Oc1c2n(c(-c3cc(F)c(F)c4c3Cc3ccccc3SC4)cc1=O)N[C@@H]1COCC[N+]1=C2O.
What is the InChIKey of 4-O-[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-12-oxo-5-oxa-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl] 1-O-methyl butanedioate?
The InChIKey is KNKFOIAKAAVPSL-QHCPKHFHSA-O. The full InChI is InChI=1S/C29H25F2N3O7S/c1-39-24(36)6-7-25(37)41-28-21(35)12-20(34-27(28)29(38)33-8-9-40-13-23(33)32-34)17-11-19(30)26(31)18-14-42-22-5-3-2-4-15(22)10-16(17)18/h2-5,11-12,23,32H,6-10,13-14H2,1H3/p+1/t23-/m0/s1.
What are the key properties of 4-O-[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-12-oxo-5-oxa-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl] 1-O-methyl butanedioate?
4-O-[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-12-oxo-5-oxa-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl] 1-O-methyl butanedioate has a molecular weight of 598.60 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9-hydroxy-12-oxo-5-oxa-1,2-diaza-8-azoniatricyclo[8.4.0.03,8]tetradeca-8,10,13-trien-11-yl] 1-O-methyl butanedioate is sourced from PubChem (CID 145179530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).