[(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 (2R)-2-amino-2,3-dimethylbutanoate

C31H32F2N4O6S — CID 155575066

About [(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 (2R)-2-amino-2,3-dimethylbutanoate

[(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 (2R)-2-amino-2,3-dimethylbutanoate (PubChem CID 155575066) has the molecular formula C31H32F2N4O6S and a molecular weight of 626.68 g/mol. Its IUPAC name is [(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 (2R)-2-amino-2,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [(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 (2R)-2-amino-2,3-dimethylbutanoate
• PubChem CID: 155575066
• Molecular Formula: C31H32F2N4O6S
• Molecular Weight: 626.68 g/mol
• Exact Mass: 626.20
• IUPAC Name: [(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 (2R)-2-amino-2,3-dimethylbutanoate
• SMILES: CC(C)[C@@](C)(N)C(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
• InChI: InChI=1S/C31H32F2N4O6S/c1-17(2)31(3,34)30(40)43-16-42-28-22(38)10-11-36-27(28)29(39)35-12-13-41-14-24(35)37(36)26-18-8-9-21(32)25(33)20(18)15-44-23-7-5-4-6-19(23)26/h4-11,17,24,26H,12-16,34H2,1-3H3/t24-,26+,31-/m1/s1
• InChIKey: IMOYFECOAIZYJA-HKIQETCMSA-N
• XLogP: 3.52
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.68
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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 (2R)-2-amino-2,3-dimethylbutanoate?

The IUPAC name of [(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 (2R)-2-amino-2,3-dimethylbutanoate (CID 155575066) is [(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 (2R)-2-amino-2,3-dimethylbutanoate.

What is the SMILES notation for [(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 (2R)-2-amino-2,3-dimethylbutanoate?

The canonical SMILES for [(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 (2R)-2-amino-2,3-dimethylbutanoate is CC(C)[C@@](C)(N)C(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O.

What is the InChIKey of [(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 (2R)-2-amino-2,3-dimethylbutanoate?

The InChIKey is IMOYFECOAIZYJA-HKIQETCMSA-N. The full InChI is InChI=1S/C31H32F2N4O6S/c1-17(2)31(3,34)30(40)43-16-42-28-22(38)10-11-36-27(28)29(39)35-12-13-41-14-24(35)37(36)26-18-8-9-21(32)25(33)20(18)15-44-23-7-5-4-6-19(23)26/h4-11,17,24,26H,12-16,34H2,1-3H3/t24-,26+,31-/m1/s1.

What are the key properties of [(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 (2R)-2-amino-2,3-dimethylbutanoate?

[(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 (2R)-2-amino-2,3-dimethylbutanoate has a molecular weight of 626.68 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 (2R)-2-amino-2,3-dimethylbutanoate is sourced from PubChem (CID 155575066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).