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

C28H27F2N3O6 — CID 155434279

IUPAC[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-methoxypropanoate
SMILESCOCCC(=O)OCOc1c2n(ncc1=O)[C@@H]([C@H](c1ccccc1)c1cccc(F)c1F)[C@H]1CCCN1C2=O
InChIInChI=1S/C28H27F2N3O6/c1-37-14-12-22(35)38-16-39-27-21(34)15-31-33-25(20-11-6-13-32(20)28(36)26(27)33)23(17-7-3-2-4-8-17)18-9-5-10-19(29)24(18)30/h2-5,7-10,15,20,23,25H,6,11-14,16H2,1H3/t20-,23-,25-/m1/s1
InChIKeyLQCNOZSKDPSCAP-QFZRFWILSA-N
MW539.54 g/mol
LogP3.43
Rot. Bonds9

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

[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-methoxypropanoate (PubChem CID 155434279) has the molecular formula C28H27F2N3O6 and a molecular weight of 539.54 g/mol. Its IUPAC name is [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-methoxypropanoate.

Molecular Properties

Compound Name[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-methoxypropanoate
PubChem CID155434279
Molecular FormulaC28H27F2N3O6
Molecular Weight539.54 g/mol
Exact Mass539.19
IUPAC Name[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-methoxypropanoate
SMILESCOCCC(=O)OCOc1c2n(ncc1=O)[C@@H]([C@H](c1ccccc1)c1cccc(F)c1F)[C@H]1CCCN1C2=O
InChIInChI=1S/C28H27F2N3O6/c1-37-14-12-22(35)38-16-39-27-21(34)15-31-33-25(20-11-6-13-32(20)28(36)26(27)33)23(17-7-3-2-4-8-17)18-9-5-10-19(29)24(18)30/h2-5,7-10,15,20,23,25H,6,11-14,16H2,1H3/t20-,23-,25-/m1/s1
InChIKeyLQCNOZSKDPSCAP-QFZRFWILSA-N
XLogP3.43
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 53.43
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-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-methoxypropanoate?
The IUPAC name of [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-methoxypropanoate (CID 155434279) is [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-methoxypropanoate.
What is the SMILES notation for [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-methoxypropanoate?
The canonical SMILES for [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-methoxypropanoate is COCCC(=O)OCOc1c2n(ncc1=O)[C@@H]([C@H](c1ccccc1)c1cccc(F)c1F)[C@H]1CCCN1C2=O.
What is the InChIKey of [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-methoxypropanoate?
The InChIKey is LQCNOZSKDPSCAP-QFZRFWILSA-N. The full InChI is InChI=1S/C28H27F2N3O6/c1-37-14-12-22(35)38-16-39-27-21(34)15-31-33-25(20-11-6-13-32(20)28(36)26(27)33)23(17-7-3-2-4-8-17)18-9-5-10-19(29)24(18)30/h2-5,7-10,15,20,23,25H,6,11-14,16H2,1H3/t20-,23-,25-/m1/s1.
What are the key properties of [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-methoxypropanoate?
[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-methoxypropanoate has a molecular weight of 539.54 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-methoxypropanoate is sourced from PubChem (CID 155434279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).