tert-butyl N-[(3R)-1-[4-(2-cyanophenyl)phenyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-3-yl]carbamate

C29H30N3O3+ — CID 67723750

IUPACtert-butyl N-[(3R)-1-[4-(2-cyanophenyl)phenyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCc2ccccc2[N+](C)(c2ccc(-c3ccccc3C#N)cc2)C1=O
InChIInChI=1S/C29H29N3O3/c1-29(2,3)35-28(34)31-25-18-15-21-9-6-8-12-26(21)32(4,27(25)33)23-16-13-20(14-17-23)24-11-7-5-10-22(24)19-30/h5-14,16-17,25H,15,18H2,1-4H3/p+1/t25-,32?/m1/s1
InChIKeyGJOLDPUUGAGDHU-LYYPKXFYSA-O
MW468.58 g/mol
LogP5.86
Rot. Bonds3

About tert-butyl N-[(3R)-1-[4-(2-cyanophenyl)phenyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-3-yl]carbamate

tert-butyl N-[(3R)-1-[4-(2-cyanophenyl)phenyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-3-yl]carbamate (PubChem CID 67723750) has the molecular formula C29H30N3O3+ and a molecular weight of 468.58 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-(2-cyanophenyl)phenyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[4-(2-cyanophenyl)phenyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-3-yl]carbamate
PubChem CID67723750
Molecular FormulaC29H30N3O3+
Molecular Weight468.58 g/mol
Exact Mass468.23
IUPAC Nametert-butyl N-[(3R)-1-[4-(2-cyanophenyl)phenyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCc2ccccc2[N+](C)(c2ccc(-c3ccccc3C#N)cc2)C1=O
InChIInChI=1S/C29H29N3O3/c1-29(2,3)35-28(34)31-25-18-15-21-9-6-8-12-26(21)32(4,27(25)33)23-16-13-20(14-17-23)24-11-7-5-10-22(24)19-30/h5-14,16-17,25H,15,18H2,1-4H3/p+1/t25-,32?/m1/s1
InChIKeyGJOLDPUUGAGDHU-LYYPKXFYSA-O
XLogP5.86
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-(2-cyanophenyl)phenyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[4-(2-cyanophenyl)phenyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-3-yl]carbamate (CID 67723750) is tert-butyl N-[(3R)-1-[4-(2-cyanophenyl)phenyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[4-(2-cyanophenyl)phenyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[4-(2-cyanophenyl)phenyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCc2ccccc2[N+](C)(c2ccc(-c3ccccc3C#N)cc2)C1=O.
What is the InChIKey of tert-butyl N-[(3R)-1-[4-(2-cyanophenyl)phenyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-3-yl]carbamate?
The InChIKey is GJOLDPUUGAGDHU-LYYPKXFYSA-O. The full InChI is InChI=1S/C29H29N3O3/c1-29(2,3)35-28(34)31-25-18-15-21-9-6-8-12-26(21)32(4,27(25)33)23-16-13-20(14-17-23)24-11-7-5-10-22(24)19-30/h5-14,16-17,25H,15,18H2,1-4H3/p+1/t25-,32?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[4-(2-cyanophenyl)phenyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-3-yl]carbamate?
tert-butyl N-[(3R)-1-[4-(2-cyanophenyl)phenyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-3-yl]carbamate has a molecular weight of 468.58 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[4-(2-cyanophenyl)phenyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-3-yl]carbamate is sourced from PubChem (CID 67723750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).