N-[(4R)-8-amino-9-methanimidoyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide

C32H32F3N7O3 — CID 118183283

IUPACN-[(4R)-8-amino-9-methanimidoyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide
SMILES[H]/N=C/c1c(N)ccc2c1CN(Cc1ccc(C(F)(F)F)cc1)C(=O)[C@H](NC(=O)N1CCC3(CC1)NC(=O)Nc1ccccc13)C2
InChIInChI=1S/C32H32F3N7O3/c33-32(34,35)21-8-5-19(6-9-21)17-42-18-23-20(7-10-25(37)22(23)16-36)15-27(28(42)43)39-30(45)41-13-11-31(12-14-41)24-3-1-2-4-26(24)38-29(44)40-31/h1-10,16,27,36H,11-15,17-18,37H2,(H,39,45)(H2,38,40,44)/b36-16+/t27-/m1/s1
InChIKeyJCXVFADJIWUOKV-VLKUMVKFSA-N
MW619.65 g/mol
LogP4.57
Rot. Bonds4

About N-[(4R)-8-amino-9-methanimidoyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide

N-[(4R)-8-amino-9-methanimidoyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide (PubChem CID 118183283) has the molecular formula C32H32F3N7O3 and a molecular weight of 619.65 g/mol. Its IUPAC name is N-[(4R)-8-amino-9-methanimidoyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound NameN-[(4R)-8-amino-9-methanimidoyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide
PubChem CID118183283
Molecular FormulaC32H32F3N7O3
Molecular Weight619.65 g/mol
Exact Mass619.25
IUPAC NameN-[(4R)-8-amino-9-methanimidoyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide
SMILES[H]/N=C/c1c(N)ccc2c1CN(Cc1ccc(C(F)(F)F)cc1)C(=O)[C@H](NC(=O)N1CCC3(CC1)NC(=O)Nc1ccccc13)C2
InChIInChI=1S/C32H32F3N7O3/c33-32(34,35)21-8-5-19(6-9-21)17-42-18-23-20(7-10-25(37)22(23)16-36)15-27(28(42)43)39-30(45)41-13-11-31(12-14-41)24-3-1-2-4-26(24)38-29(44)40-31/h1-10,16,27,36H,11-15,17-18,37H2,(H,39,45)(H2,38,40,44)/b36-16+/t27-/m1/s1
InChIKeyJCXVFADJIWUOKV-VLKUMVKFSA-N
XLogP4.57
TPSA143.65 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.65
LogP ≤ 54.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-8-amino-9-methanimidoyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide?
The IUPAC name of N-[(4R)-8-amino-9-methanimidoyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide (CID 118183283) is N-[(4R)-8-amino-9-methanimidoyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for N-[(4R)-8-amino-9-methanimidoyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide?
The canonical SMILES for N-[(4R)-8-amino-9-methanimidoyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide is [H]/N=C/c1c(N)ccc2c1CN(Cc1ccc(C(F)(F)F)cc1)C(=O)[C@H](NC(=O)N1CCC3(CC1)NC(=O)Nc1ccccc13)C2.
What is the InChIKey of N-[(4R)-8-amino-9-methanimidoyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide?
The InChIKey is JCXVFADJIWUOKV-VLKUMVKFSA-N. The full InChI is InChI=1S/C32H32F3N7O3/c33-32(34,35)21-8-5-19(6-9-21)17-42-18-23-20(7-10-25(37)22(23)16-36)15-27(28(42)43)39-30(45)41-13-11-31(12-14-41)24-3-1-2-4-26(24)38-29(44)40-31/h1-10,16,27,36H,11-15,17-18,37H2,(H,39,45)(H2,38,40,44)/b36-16+/t27-/m1/s1.
What are the key properties of N-[(4R)-8-amino-9-methanimidoyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide?
N-[(4R)-8-amino-9-methanimidoyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide has a molecular weight of 619.65 g/mol, XLogP of 4.57, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-8-amino-9-methanimidoyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 118183283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).