[(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] 2-methoxy-2-methylpropanoate

C28H27F2N3O5 — CID 155434154

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] 2-methoxy-2-methylpropanoate
SMILESCOC(C)(C)C(=O)Oc1c2n(ncc1=O)[C@@H](C(c1ccccc1)c1cccc(F)c1F)[C@H]1CCCN1C2=O
InChIInChI=1S/C28H27F2N3O5/c1-28(2,37-3)27(36)38-25-20(34)15-31-33-23(19-13-8-14-32(19)26(35)24(25)33)21(16-9-5-4-6-10-16)17-11-7-12-18(29)22(17)30/h4-7,9-12,15,19,21,23H,8,13-14H2,1-3H3/t19-,21?,23-/m1/s1
InChIKeyFCQSUUUWFKGGAK-DICHZYRTSA-N
MW523.54 g/mol
LogP3.84
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] 2-methoxy-2-methylpropanoate

[(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] 2-methoxy-2-methylpropanoate (PubChem CID 155434154) has the molecular formula C28H27F2N3O5 and a molecular weight of 523.54 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] 2-methoxy-2-methylpropanoate.

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] 2-methoxy-2-methylpropanoate
PubChem CID155434154
Molecular FormulaC28H27F2N3O5
Molecular Weight523.54 g/mol
Exact Mass523.19
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] 2-methoxy-2-methylpropanoate
SMILESCOC(C)(C)C(=O)Oc1c2n(ncc1=O)[C@@H](C(c1ccccc1)c1cccc(F)c1F)[C@H]1CCCN1C2=O
InChIInChI=1S/C28H27F2N3O5/c1-28(2,37-3)27(36)38-25-20(34)15-31-33-23(19-13-8-14-32(19)26(35)24(25)33)21(16-9-5-4-6-10-16)17-11-7-12-18(29)22(17)30/h4-7,9-12,15,19,21,23H,8,13-14H2,1-3H3/t19-,21?,23-/m1/s1
InChIKeyFCQSUUUWFKGGAK-DICHZYRTSA-N
XLogP3.84
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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] 2-methoxy-2-methylpropanoate with MolForge

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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] 2-methoxy-2-methylpropanoate?
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] 2-methoxy-2-methylpropanoate (CID 155434154) 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] 2-methoxy-2-methylpropanoate.
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] 2-methoxy-2-methylpropanoate?
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] 2-methoxy-2-methylpropanoate is COC(C)(C)C(=O)Oc1c2n(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] 2-methoxy-2-methylpropanoate?
The InChIKey is FCQSUUUWFKGGAK-DICHZYRTSA-N. The full InChI is InChI=1S/C28H27F2N3O5/c1-28(2,37-3)27(36)38-25-20(34)15-31-33-23(19-13-8-14-32(19)26(35)24(25)33)21(16-9-5-4-6-10-16)17-11-7-12-18(29)22(17)30/h4-7,9-12,15,19,21,23H,8,13-14H2,1-3H3/t19-,21?,23-/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] 2-methoxy-2-methylpropanoate?
[(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] 2-methoxy-2-methylpropanoate has a molecular weight of 523.54 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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] 2-methoxy-2-methylpropanoate is sourced from PubChem (CID 155434154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).