4-[2-(1,4-diazepan-1-yl)-2-oxoethylidene]-3-(4,4-difluoro-3,5-dihydro-2H-1-benzazepine-1-carbonyl)-N,2-diphenylcyclohexa-1,5-diene-1-carboxamide

C37H36F2N4O3 — CID 67658945

IUPAC4-[2-(1,4-diazepan-1-yl)-2-oxoethylidene]-3-(4,4-difluoro-3,5-dihydro-2H-1-benzazepine-1-carbonyl)-N,2-diphenylcyclohexa-1,5-diene-1-carboxamide
SMILESO=C(Nc1ccccc1)C1=C(c2ccccc2)C(C(=O)N2CCC(F)(F)Cc3ccccc32)C(=CC(=O)N2CCCNCC2)C=C1
InChIInChI=1S/C37H36F2N4O3/c38-37(39)18-22-43(31-15-8-7-12-28(31)25-37)36(46)34-27(24-32(44)42-21-9-19-40-20-23-42)16-17-30(33(34)26-10-3-1-4-11-26)35(45)41-29-13-5-2-6-14-29/h1-8,10-17,24,34,40H,9,18-23,25H2,(H,41,45)
InChIKeyODLLJURWJDSUQZ-UHFFFAOYSA-N
MW622.72 g/mol
LogP5.63
Rot. Bonds5

About 4-[2-(1,4-diazepan-1-yl)-2-oxoethylidene]-3-(4,4-difluoro-3,5-dihydro-2H-1-benzazepine-1-carbonyl)-N,2-diphenylcyclohexa-1,5-diene-1-carboxamide

4-[2-(1,4-diazepan-1-yl)-2-oxoethylidene]-3-(4,4-difluoro-3,5-dihydro-2H-1-benzazepine-1-carbonyl)-N,2-diphenylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 67658945) has the molecular formula C37H36F2N4O3 and a molecular weight of 622.72 g/mol. Its IUPAC name is 4-[2-(1,4-diazepan-1-yl)-2-oxoethylidene]-3-(4,4-difluoro-3,5-dihydro-2H-1-benzazepine-1-carbonyl)-N,2-diphenylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-[2-(1,4-diazepan-1-yl)-2-oxoethylidene]-3-(4,4-difluoro-3,5-dihydro-2H-1-benzazepine-1-carbonyl)-N,2-diphenylcyclohexa-1,5-diene-1-carboxamide
PubChem CID67658945
Molecular FormulaC37H36F2N4O3
Molecular Weight622.72 g/mol
Exact Mass622.28
IUPAC Name4-[2-(1,4-diazepan-1-yl)-2-oxoethylidene]-3-(4,4-difluoro-3,5-dihydro-2H-1-benzazepine-1-carbonyl)-N,2-diphenylcyclohexa-1,5-diene-1-carboxamide
SMILESO=C(Nc1ccccc1)C1=C(c2ccccc2)C(C(=O)N2CCC(F)(F)Cc3ccccc32)C(=CC(=O)N2CCCNCC2)C=C1
InChIInChI=1S/C37H36F2N4O3/c38-37(39)18-22-43(31-15-8-7-12-28(31)25-37)36(46)34-27(24-32(44)42-21-9-19-40-20-23-42)16-17-30(33(34)26-10-3-1-4-11-26)35(45)41-29-13-5-2-6-14-29/h1-8,10-17,24,34,40H,9,18-23,25H2,(H,41,45)
InChIKeyODLLJURWJDSUQZ-UHFFFAOYSA-N
XLogP5.63
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,4-diazepan-1-yl)-2-oxoethylidene]-3-(4,4-difluoro-3,5-dihydro-2H-1-benzazepine-1-carbonyl)-N,2-diphenylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-[2-(1,4-diazepan-1-yl)-2-oxoethylidene]-3-(4,4-difluoro-3,5-dihydro-2H-1-benzazepine-1-carbonyl)-N,2-diphenylcyclohexa-1,5-diene-1-carboxamide (CID 67658945) is 4-[2-(1,4-diazepan-1-yl)-2-oxoethylidene]-3-(4,4-difluoro-3,5-dihydro-2H-1-benzazepine-1-carbonyl)-N,2-diphenylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-[2-(1,4-diazepan-1-yl)-2-oxoethylidene]-3-(4,4-difluoro-3,5-dihydro-2H-1-benzazepine-1-carbonyl)-N,2-diphenylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-[2-(1,4-diazepan-1-yl)-2-oxoethylidene]-3-(4,4-difluoro-3,5-dihydro-2H-1-benzazepine-1-carbonyl)-N,2-diphenylcyclohexa-1,5-diene-1-carboxamide is O=C(Nc1ccccc1)C1=C(c2ccccc2)C(C(=O)N2CCC(F)(F)Cc3ccccc32)C(=CC(=O)N2CCCNCC2)C=C1.
What is the InChIKey of 4-[2-(1,4-diazepan-1-yl)-2-oxoethylidene]-3-(4,4-difluoro-3,5-dihydro-2H-1-benzazepine-1-carbonyl)-N,2-diphenylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is ODLLJURWJDSUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F2N4O3/c38-37(39)18-22-43(31-15-8-7-12-28(31)25-37)36(46)34-27(24-32(44)42-21-9-19-40-20-23-42)16-17-30(33(34)26-10-3-1-4-11-26)35(45)41-29-13-5-2-6-14-29/h1-8,10-17,24,34,40H,9,18-23,25H2,(H,41,45).
What are the key properties of 4-[2-(1,4-diazepan-1-yl)-2-oxoethylidene]-3-(4,4-difluoro-3,5-dihydro-2H-1-benzazepine-1-carbonyl)-N,2-diphenylcyclohexa-1,5-diene-1-carboxamide?
4-[2-(1,4-diazepan-1-yl)-2-oxoethylidene]-3-(4,4-difluoro-3,5-dihydro-2H-1-benzazepine-1-carbonyl)-N,2-diphenylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 622.72 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,4-diazepan-1-yl)-2-oxoethylidene]-3-(4,4-difluoro-3,5-dihydro-2H-1-benzazepine-1-carbonyl)-N,2-diphenylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 67658945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).