N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N'-[(3S)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboximidamide

C32H29F3N8O2 — CID 11238906

About N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N'-[(3S)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboximidamide

N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N'-[(3S)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboximidamide (PubChem CID 11238906) has the molecular formula C32H29F3N8O2 and a molecular weight of 614.63 g/mol. Its IUPAC name is N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N'-[(3S)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboximidamide.

Molecular Properties

• Compound Name: N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N'-[(3S)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboximidamide
• PubChem CID: 11238906
• Molecular Formula: C32H29F3N8O2
• Molecular Weight: 614.63 g/mol
• Exact Mass: 614.24
• IUPAC Name: N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N'-[(3S)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboximidamide
• SMILES: N#CN/C(=N\[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C32H29F3N8O2/c33-32(34,35)19-43-26-13-7-5-11-24(26)27(21-8-2-1-3-9-21)39-28(29(43)44)40-30(37-20-36)41-16-14-23(15-17-41)42-18-22-10-4-6-12-25(22)38-31(42)45/h1-13,23,28H,14-19H2,(H,37,40)(H,38,45)/t28-/m0/s1
• InChIKey: DFBJFXXPLZEESG-NDEPHWFRSA-N
• XLogP: 4.70
• TPSA: 116.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.63
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N'-[(3S)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboximidamide?

The IUPAC name of N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N'-[(3S)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboximidamide (CID 11238906) is N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N'-[(3S)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboximidamide.

What is the SMILES notation for N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N'-[(3S)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboximidamide?

The canonical SMILES for N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N'-[(3S)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboximidamide is N#CN/C(=N\[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1.

What is the InChIKey of N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N'-[(3S)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboximidamide?

The InChIKey is DFBJFXXPLZEESG-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H29F3N8O2/c33-32(34,35)19-43-26-13-7-5-11-24(26)27(21-8-2-1-3-9-21)39-28(29(43)44)40-30(37-20-36)41-16-14-23(15-17-41)42-18-22-10-4-6-12-25(22)38-31(42)45/h1-13,23,28H,14-19H2,(H,37,40)(H,38,45)/t28-/m0/s1.

What are the key properties of N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N'-[(3S)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboximidamide?

N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N'-[(3S)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboximidamide has a molecular weight of 614.63 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N'-[(3S)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboximidamide is sourced from PubChem (CID 11238906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).