[(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 N-ethyl-N-methylcarbamate

C28H28F2N4O5 — CID 155434105

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 N-ethyl-N-methylcarbamate
SMILESCCN(C)C(=O)OCOc1c2n(ncc1=O)[C@@H](C(c1ccccc1)c1cccc(F)c1F)[C@H]1CCCN1C2=O
InChIInChI=1S/C28H28F2N4O5/c1-3-32(2)28(37)39-16-38-26-21(35)15-31-34-24(20-13-8-14-33(20)27(36)25(26)34)22(17-9-5-4-6-10-17)18-11-7-12-19(29)23(18)30/h4-7,9-12,15,20,22,24H,3,8,13-14,16H2,1-2H3/t20-,22?,24-/m1/s1
InChIKeyLKMCRHITTKFWAN-YQNXBIPGSA-N
MW538.55 g/mol
LogP3.94
Rot. Bonds7

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 N-ethyl-N-methylcarbamate

[(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 N-ethyl-N-methylcarbamate (PubChem CID 155434105) has the molecular formula C28H28F2N4O5 and a molecular weight of 538.55 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 N-ethyl-N-methylcarbamate.

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 N-ethyl-N-methylcarbamate
PubChem CID155434105
Molecular FormulaC28H28F2N4O5
Molecular Weight538.55 g/mol
Exact Mass538.20
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 N-ethyl-N-methylcarbamate
SMILESCCN(C)C(=O)OCOc1c2n(ncc1=O)[C@@H](C(c1ccccc1)c1cccc(F)c1F)[C@H]1CCCN1C2=O
InChIInChI=1S/C28H28F2N4O5/c1-3-32(2)28(37)39-16-38-26-21(35)15-31-34-24(20-13-8-14-33(20)27(36)25(26)34)22(17-9-5-4-6-10-17)18-11-7-12-19(29)23(18)30/h4-7,9-12,15,20,22,24H,3,8,13-14,16H2,1-2H3/t20-,22?,24-/m1/s1
InChIKeyLKMCRHITTKFWAN-YQNXBIPGSA-N
XLogP3.94
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 N-ethyl-N-methylcarbamate?
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 N-ethyl-N-methylcarbamate (CID 155434105) 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 N-ethyl-N-methylcarbamate.
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 N-ethyl-N-methylcarbamate?
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 N-ethyl-N-methylcarbamate is CCN(C)C(=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 N-ethyl-N-methylcarbamate?
The InChIKey is LKMCRHITTKFWAN-YQNXBIPGSA-N. The full InChI is InChI=1S/C28H28F2N4O5/c1-3-32(2)28(37)39-16-38-26-21(35)15-31-34-24(20-13-8-14-33(20)27(36)25(26)34)22(17-9-5-4-6-10-17)18-11-7-12-19(29)23(18)30/h4-7,9-12,15,20,22,24H,3,8,13-14,16H2,1-2H3/t20-,22?,24-/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 N-ethyl-N-methylcarbamate?
[(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 N-ethyl-N-methylcarbamate has a molecular weight of 538.55 g/mol, XLogP of 3.94, 7 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]oxymethyl N-ethyl-N-methylcarbamate is sourced from PubChem (CID 155434105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).