[(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

C27H24FN3O7Se — CID 162711275

IUPAC[(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N([C@H]1c3cc(F)ccc3C[Se]c3ccccc31)[C@@H]1COCCN1C2=O
InChIInChI=1S/C27H24FN3O7Se/c1-35-27(34)38-15-37-25-20(32)8-9-30-24(25)26(33)29-10-11-36-13-22(29)31(30)23-18-4-2-3-5-21(18)39-14-16-6-7-17(28)12-19(16)23/h2-9,12,22-23H,10-11,13-15H2,1H3/t22-,23-/m1/s1
InChIKeyJOSAMUXUWWAQIR-DHIUTWEWSA-N
MW600.46 g/mol
LogP1.49
Rot. Bonds4

About [(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

[(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (PubChem CID 162711275) has the molecular formula C27H24FN3O7Se and a molecular weight of 600.46 g/mol. Its IUPAC name is [(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.

Molecular Properties

Compound Name[(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
PubChem CID162711275
Molecular FormulaC27H24FN3O7Se
Molecular Weight600.46 g/mol
Exact Mass601.08
IUPAC Name[(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N([C@H]1c3cc(F)ccc3C[Se]c3ccccc31)[C@@H]1COCCN1C2=O
InChIInChI=1S/C27H24FN3O7Se/c1-35-27(34)38-15-37-25-20(32)8-9-30-24(25)26(33)29-10-11-36-13-22(29)31(30)23-18-4-2-3-5-21(18)39-14-16-6-7-17(28)12-19(16)23/h2-9,12,22-23H,10-11,13-15H2,1H3/t22-,23-/m1/s1
InChIKeyJOSAMUXUWWAQIR-DHIUTWEWSA-N
XLogP1.49
TPSA99.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.46
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
The IUPAC name of [(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (CID 162711275) is [(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.
What is the SMILES notation for [(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
The canonical SMILES for [(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(ccc1=O)N([C@H]1c3cc(F)ccc3C[Se]c3ccccc31)[C@@H]1COCCN1C2=O.
What is the InChIKey of [(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
The InChIKey is JOSAMUXUWWAQIR-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H24FN3O7Se/c1-35-27(34)38-15-37-25-20(32)8-9-30-24(25)26(33)29-10-11-36-13-22(29)31(30)23-18-4-2-3-5-21(18)39-14-16-6-7-17(28)12-19(16)23/h2-9,12,22-23H,10-11,13-15H2,1H3/t22-,23-/m1/s1.
What are the key properties of [(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
[(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate has a molecular weight of 600.46 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 162711275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).