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

C32H34F3N5O4 — CID 70656931

IUPAC1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)-3-pyridinyl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4oc(C)cc4c3=O)Cc3cncc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C32H34F3N5O4/c1-6-40-25-8-7-21(15-26(25)37(5)29(42)31(3,4)30(40)43)18-38(19-22-14-23(17-36-16-22)32(33,34)35)11-12-39-10-9-27-24(28(39)41)13-20(2)44-27/h7-10,13-17H,6,11-12,18-19H2,1-5H3
InChIKeyYXJNKKBBYZGCPB-UHFFFAOYSA-N
MW609.65 g/mol
LogP5.37
Rot. Bonds8

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

1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)-3-pyridinyl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione (PubChem CID 70656931) has the molecular formula C32H34F3N5O4 and a molecular weight of 609.65 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)-3-pyridinyl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)-3-pyridinyl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione
PubChem CID70656931
Molecular FormulaC32H34F3N5O4
Molecular Weight609.65 g/mol
Exact Mass609.26
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)-3-pyridinyl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4oc(C)cc4c3=O)Cc3cncc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C32H34F3N5O4/c1-6-40-25-8-7-21(15-26(25)37(5)29(42)31(3,4)30(40)43)18-38(19-22-14-23(17-36-16-22)32(33,34)35)11-12-39-10-9-27-24(28(39)41)13-20(2)44-27/h7-10,13-17H,6,11-12,18-19H2,1-5H3
InChIKeyYXJNKKBBYZGCPB-UHFFFAOYSA-N
XLogP5.37
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.65
LogP ≤ 55.37
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-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)-3-pyridinyl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)-3-pyridinyl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione (CID 70656931) is 1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)-3-pyridinyl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)-3-pyridinyl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)-3-pyridinyl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4oc(C)cc4c3=O)Cc3cncc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)-3-pyridinyl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione?
The InChIKey is YXJNKKBBYZGCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O4/c1-6-40-25-8-7-21(15-26(25)37(5)29(42)31(3,4)30(40)43)18-38(19-22-14-23(17-36-16-22)32(33,34)35)11-12-39-10-9-27-24(28(39)41)13-20(2)44-27/h7-10,13-17H,6,11-12,18-19H2,1-5H3.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)-3-pyridinyl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione?
1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)-3-pyridinyl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione has a molecular weight of 609.65 g/mol, XLogP of 5.37, 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-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[[5-(trifluoromethyl)-3-pyridinyl]methyl]amino]methyl]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 70656931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).