[(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl methyl carbonate

C26H23F2N3O6 — CID 155434222

IUPAC[(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ncc1=O)[C@@H](C(c1ccccc1)c1cccc(F)c1F)[C@H]1CCCN1C2=O
InChIInChI=1S/C26H23F2N3O6/c1-35-26(34)37-14-36-24-19(32)13-29-31-22(18-11-6-12-30(18)25(33)23(24)31)20(15-7-3-2-4-8-15)16-9-5-10-17(27)21(16)28/h2-5,7-10,13,18,20,22H,6,11-12,14H2,1H3/t18-,20?,22-/m1/s1
InChIKeyLVRHAAHUWQESPW-HCNFZCTASA-N
MW511.48 g/mol
LogP3.63
Rot. Bonds6

About [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl methyl carbonate

[(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl methyl carbonate (PubChem CID 155434222) has the molecular formula C26H23F2N3O6 and a molecular weight of 511.48 g/mol. Its IUPAC name is [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl methyl carbonate.

Molecular Properties

Compound Name[(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl methyl carbonate
PubChem CID155434222
Molecular FormulaC26H23F2N3O6
Molecular Weight511.48 g/mol
Exact Mass511.16
IUPAC Name[(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ncc1=O)[C@@H](C(c1ccccc1)c1cccc(F)c1F)[C@H]1CCCN1C2=O
InChIInChI=1S/C26H23F2N3O6/c1-35-26(34)37-14-36-24-19(32)13-29-31-22(18-11-6-12-30(18)25(33)23(24)31)20(15-7-3-2-4-8-15)16-9-5-10-17(27)21(16)28/h2-5,7-10,13,18,20,22H,6,11-12,14H2,1H3/t18-,20?,22-/m1/s1
InChIKeyLVRHAAHUWQESPW-HCNFZCTASA-N
XLogP3.63
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl methyl carbonate?
The IUPAC name of [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl methyl carbonate (CID 155434222) is [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl methyl carbonate.
What is the SMILES notation for [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl methyl carbonate?
The canonical SMILES for [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(ncc1=O)[C@@H](C(c1ccccc1)c1cccc(F)c1F)[C@H]1CCCN1C2=O.
What is the InChIKey of [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl methyl carbonate?
The InChIKey is LVRHAAHUWQESPW-HCNFZCTASA-N. The full InChI is InChI=1S/C26H23F2N3O6/c1-35-26(34)37-14-36-24-19(32)13-29-31-22(18-11-6-12-30(18)25(33)23(24)31)20(15-7-3-2-4-8-15)16-9-5-10-17(27)21(16)28/h2-5,7-10,13,18,20,22H,6,11-12,14H2,1H3/t18-,20?,22-/m1/s1.
What are the key properties of [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl methyl carbonate?
[(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl methyl carbonate has a molecular weight of 511.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 155434222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).