[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl dihydrogen phosphate

C27H24F2N3O8PS — CID 155419997

About [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl dihydrogen phosphate

[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl dihydrogen phosphate (PubChem CID 155419997) has the molecular formula C27H24F2N3O8PS and a molecular weight of 619.54 g/mol. Its IUPAC name is [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl dihydrogen phosphate
• PubChem CID: 155419997
• Molecular Formula: C27H24F2N3O8PS
• Molecular Weight: 619.54 g/mol
• Exact Mass: 619.10
• IUPAC Name: [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl dihydrogen phosphate
• SMILES: O=C1c2c(OCOP(=O)(O)O)c(=O)cc(-c3cc(F)c(F)c4c3Cc3ccccc3SC4)n2N[C@@H]2COC3(CC3)CN12
• InChI: InChI=1S/C27H24F2N3O8PS/c28-18-8-16(15-7-14-3-1-2-4-21(14)42-11-17(15)23(18)29)19-9-20(33)25(38-13-40-41(35,36)37)24-26(34)31-12-27(5-6-27)39-10-22(31)30-32(19)24/h1-4,8-9,22,30H,5-7,10-13H2,(H2,35,36,37)/t22-/m0/s1
• InChIKey: CCRBSGNWUIQUTA-QFIPXVFZSA-N
• XLogP: 3.32
• TPSA: 139.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.54
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl dihydrogen phosphate?

The IUPAC name of [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl dihydrogen phosphate (CID 155419997) is [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl dihydrogen phosphate.

What is the SMILES notation for [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl dihydrogen phosphate?

The canonical SMILES for [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl dihydrogen phosphate is O=C1c2c(OCOP(=O)(O)O)c(=O)cc(-c3cc(F)c(F)c4c3Cc3ccccc3SC4)n2N[C@@H]2COC3(CC3)CN12.

What is the InChIKey of [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl dihydrogen phosphate?

The InChIKey is CCRBSGNWUIQUTA-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H24F2N3O8PS/c28-18-8-16(15-7-14-3-1-2-4-21(14)42-11-17(15)23(18)29)19-9-20(33)25(38-13-40-41(35,36)37)24-26(34)31-12-27(5-6-27)39-10-22(31)30-32(19)24/h1-4,8-9,22,30H,5-7,10-13H2,(H2,35,36,37)/t22-/m0/s1.

What are the key properties of [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl dihydrogen phosphate?

[(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl dihydrogen phosphate has a molecular weight of 619.54 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-14-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-yl]oxymethyl dihydrogen phosphate is sourced from PubChem (CID 155419997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).