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

C31H34FN5O4 — CID 70657124

IUPAC1-ethyl-7-[[(3-fluoro-4-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4oc(C)cc4c3=O)Cc3ccncc3F)ccc21
InChIInChI=1S/C31H34FN5O4/c1-6-37-25-8-7-21(16-26(25)34(5)29(39)31(3,4)30(37)40)18-35(19-22-9-11-33-17-24(22)32)13-14-36-12-10-27-23(28(36)38)15-20(2)41-27/h7-12,15-17H,6,13-14,18-19H2,1-5H3
InChIKeyWNZVDLGTCMITJQ-UHFFFAOYSA-N
MW559.64 g/mol
LogP4.49
Rot. Bonds8

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

1-ethyl-7-[[(3-fluoro-4-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 70657124) has the molecular formula C31H34FN5O4 and a molecular weight of 559.64 g/mol. Its IUPAC name is 1-ethyl-7-[[(3-fluoro-4-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-7-[[(3-fluoro-4-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
PubChem CID70657124
Molecular FormulaC31H34FN5O4
Molecular Weight559.64 g/mol
Exact Mass559.26
IUPAC Name1-ethyl-7-[[(3-fluoro-4-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4oc(C)cc4c3=O)Cc3ccncc3F)ccc21
InChIInChI=1S/C31H34FN5O4/c1-6-37-25-8-7-21(16-26(25)34(5)29(39)31(3,4)30(37)40)18-35(19-22-9-11-33-17-24(22)32)13-14-36-12-10-27-23(28(36)38)15-20(2)41-27/h7-12,15-17H,6,13-14,18-19H2,1-5H3
InChIKeyWNZVDLGTCMITJQ-UHFFFAOYSA-N
XLogP4.49
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.64
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[[(3-fluoro-4-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-7-[[(3-fluoro-4-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (CID 70657124) is 1-ethyl-7-[[(3-fluoro-4-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-7-[[(3-fluoro-4-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-7-[[(3-fluoro-4-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4oc(C)cc4c3=O)Cc3ccncc3F)ccc21.
What is the InChIKey of 1-ethyl-7-[[(3-fluoro-4-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is WNZVDLGTCMITJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O4/c1-6-37-25-8-7-21(16-26(25)34(5)29(39)31(3,4)30(37)40)18-35(19-22-9-11-33-17-24(22)32)13-14-36-12-10-27-23(28(36)38)15-20(2)41-27/h7-12,15-17H,6,13-14,18-19H2,1-5H3.
What are the key properties of 1-ethyl-7-[[(3-fluoro-4-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
1-ethyl-7-[[(3-fluoro-4-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 559.64 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[[(3-fluoro-4-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 70657124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).