[(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 1-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate

C34H33F2N3O8S — CID 138552269

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 1-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate

[(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 1-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate (PubChem CID 138552269) has the molecular formula C34H33F2N3O8S and a molecular weight of 681.71 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 1-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate.

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 1-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate
• PubChem CID: 138552269
• Molecular Formula: C34H33F2N3O8S
• Molecular Weight: 681.71 g/mol
• Exact Mass: 681.20
• 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 1-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate
• SMILES: COC(=O)CC1(C(=O)OCOc2c3n(ccc2=O)N([C@@H]2c4ccccc4SCc4c2ccc(F)c4F)[C@@H]2COCCN2C3=O)CCCC1
• InChI: InChI=1S/C34H33F2N3O8S/c1-44-27(41)16-34(11-4-5-12-34)33(43)47-19-46-31-24(40)10-13-38-30(31)32(42)37-14-15-45-17-26(37)39(38)29-20-8-9-23(35)28(36)22(20)18-48-25-7-3-2-6-21(25)29/h2-3,6-10,13,26,29H,4-5,11-12,14-19H2,1H3/t26-,29+/m1/s1
• InChIKey: WKDSKKHVFCTRPK-UHSQPCAPSA-N
• XLogP: 4.27
• TPSA: 116.61 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.71
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 1-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate?

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 1-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate (CID 138552269) 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 1-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate.

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 1-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate?

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 1-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate is COC(=O)CC1(C(=O)OCOc2c3n(ccc2=O)N([C@@H]2c4ccccc4SCc4c2ccc(F)c4F)[C@@H]2COCCN2C3=O)CCCC1.

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 1-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate?

The InChIKey is WKDSKKHVFCTRPK-UHSQPCAPSA-N. The full InChI is InChI=1S/C34H33F2N3O8S/c1-44-27(41)16-34(11-4-5-12-34)33(43)47-19-46-31-24(40)10-13-38-30(31)32(42)37-14-15-45-17-26(37)39(38)29-20-8-9-23(35)28(36)22(20)18-48-25-7-3-2-6-21(25)29/h2-3,6-10,13,26,29H,4-5,11-12,14-19H2,1H3/t26-,29+/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 1-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate?

[(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 1-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate has a molecular weight of 681.71 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 11 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 1-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 138552269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).