N-benzyl-7-chloro-N-[difluoro(phenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid

C28H29ClF2N2O4 — CID 66707358

IUPACN-benzyl-7-chloro-N-[difluoro(phenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid
SMILESFC(F)(c1ccccc1)N(Cc1ccccc1)c1c(Cl)ccc2c1CCNCC2.O=C(O)CCC(=O)O
InChIInChI=1S/C24H23ClF2N2.C4H6O4/c25-22-12-11-19-13-15-28-16-14-21(19)23(22)29(17-18-7-3-1-4-8-18)24(26,27)20-9-5-2-6-10-20;5-3(6)1-2-4(7)8/h1-12,28H,13-17H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyRVPUSRGZOPOREY-UHFFFAOYSA-N
MW531.00 g/mol
LogP5.72
Rot. Bonds8

About N-benzyl-7-chloro-N-[difluoro(phenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid

N-benzyl-7-chloro-N-[difluoro(phenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid (PubChem CID 66707358) has the molecular formula C28H29ClF2N2O4 and a molecular weight of 531.00 g/mol. Its IUPAC name is N-benzyl-7-chloro-N-[difluoro(phenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid.

Molecular Properties

Compound NameN-benzyl-7-chloro-N-[difluoro(phenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid
PubChem CID66707358
Molecular FormulaC28H29ClF2N2O4
Molecular Weight531.00 g/mol
Exact Mass530.18
IUPAC NameN-benzyl-7-chloro-N-[difluoro(phenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid
SMILESFC(F)(c1ccccc1)N(Cc1ccccc1)c1c(Cl)ccc2c1CCNCC2.O=C(O)CCC(=O)O
InChIInChI=1S/C24H23ClF2N2.C4H6O4/c25-22-12-11-19-13-15-28-16-14-21(19)23(22)29(17-18-7-3-1-4-8-18)24(26,27)20-9-5-2-6-10-20;5-3(6)1-2-4(7)8/h1-12,28H,13-17H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyRVPUSRGZOPOREY-UHFFFAOYSA-N
XLogP5.72
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.00
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-chloro-N-[difluoro(phenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid?
The IUPAC name of N-benzyl-7-chloro-N-[difluoro(phenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid (CID 66707358) is N-benzyl-7-chloro-N-[difluoro(phenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid.
What is the SMILES notation for N-benzyl-7-chloro-N-[difluoro(phenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid?
The canonical SMILES for N-benzyl-7-chloro-N-[difluoro(phenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid is FC(F)(c1ccccc1)N(Cc1ccccc1)c1c(Cl)ccc2c1CCNCC2.O=C(O)CCC(=O)O.
What is the InChIKey of N-benzyl-7-chloro-N-[difluoro(phenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid?
The InChIKey is RVPUSRGZOPOREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N2.C4H6O4/c25-22-12-11-19-13-15-28-16-14-21(19)23(22)29(17-18-7-3-1-4-8-18)24(26,27)20-9-5-2-6-10-20;5-3(6)1-2-4(7)8/h1-12,28H,13-17H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of N-benzyl-7-chloro-N-[difluoro(phenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid?
N-benzyl-7-chloro-N-[difluoro(phenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid has a molecular weight of 531.00 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-chloro-N-[difluoro(phenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid is sourced from PubChem (CID 66707358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).