1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione

C30H31F3N4O5 — CID 66960878

IUPAC1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4occc4c3=O)Cc3ccc(C(F)(F)F)o3)ccc21
InChIInChI=1S/C30H31F3N4O5/c1-5-37-22-8-6-19(16-23(22)34(4)27(39)29(2,3)28(37)40)17-35(18-20-7-9-25(42-20)30(31,32)33)13-14-36-12-10-24-21(26(36)38)11-15-41-24/h6-12,15-16H,5,13-14,17-18H2,1-4H3
InChIKeyLZUCFFORAUIANT-UHFFFAOYSA-N
MW584.60 g/mol
LogP5.26
Rot. Bonds8

About 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione

1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione (PubChem CID 66960878) has the molecular formula C30H31F3N4O5 and a molecular weight of 584.60 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione
PubChem CID66960878
Molecular FormulaC30H31F3N4O5
Molecular Weight584.60 g/mol
Exact Mass584.22
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4occc4c3=O)Cc3ccc(C(F)(F)F)o3)ccc21
InChIInChI=1S/C30H31F3N4O5/c1-5-37-22-8-6-19(16-23(22)34(4)27(39)29(2,3)28(37)40)17-35(18-20-7-9-25(42-20)30(31,32)33)13-14-36-12-10-24-21(26(36)38)11-15-41-24/h6-12,15-16H,5,13-14,17-18H2,1-4H3
InChIKeyLZUCFFORAUIANT-UHFFFAOYSA-N
XLogP5.26
TPSA92.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione (CID 66960878) is 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4occc4c3=O)Cc3ccc(C(F)(F)F)o3)ccc21.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione?
The InChIKey is LZUCFFORAUIANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O5/c1-5-37-22-8-6-19(16-23(22)34(4)27(39)29(2,3)28(37)40)17-35(18-20-7-9-25(42-20)30(31,32)33)13-14-36-12-10-24-21(26(36)38)11-15-41-24/h6-12,15-16H,5,13-14,17-18H2,1-4H3.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione?
1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione has a molecular weight of 584.60 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 66960878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).