N-[(3S)-5-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-3-yl]-4-phenylmethoxybenzamide

C31H36N2O3 — CID 10227922

IUPACN-[(3S)-5-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-3-yl]-4-phenylmethoxybenzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)CN1CCCCc2ccccc21
InChIInChI=1S/C31H36N2O3/c1-23(2)20-28(30(34)21-33-19-9-8-13-25-12-6-7-14-29(25)33)32-31(35)26-15-17-27(18-16-26)36-22-24-10-4-3-5-11-24/h3-7,10-12,14-18,23,28H,8-9,13,19-22H2,1-2H3,(H,32,35)/t28-/m0/s1
InChIKeyMIJXBCGZNSADIA-NDEPHWFRSA-N
MW484.64 g/mol
LogP5.82
Rot. Bonds10

About N-[(3S)-5-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-3-yl]-4-phenylmethoxybenzamide

N-[(3S)-5-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-3-yl]-4-phenylmethoxybenzamide (PubChem CID 10227922) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is N-[(3S)-5-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-3-yl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(3S)-5-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-3-yl]-4-phenylmethoxybenzamide
PubChem CID10227922
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC NameN-[(3S)-5-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-3-yl]-4-phenylmethoxybenzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)CN1CCCCc2ccccc21
InChIInChI=1S/C31H36N2O3/c1-23(2)20-28(30(34)21-33-19-9-8-13-25-12-6-7-14-29(25)33)32-31(35)26-15-17-27(18-16-26)36-22-24-10-4-3-5-11-24/h3-7,10-12,14-18,23,28H,8-9,13,19-22H2,1-2H3,(H,32,35)/t28-/m0/s1
InChIKeyMIJXBCGZNSADIA-NDEPHWFRSA-N
XLogP5.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-3-yl]-4-phenylmethoxybenzamide?
The IUPAC name of N-[(3S)-5-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-3-yl]-4-phenylmethoxybenzamide (CID 10227922) is N-[(3S)-5-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-3-yl]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(3S)-5-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-3-yl]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(3S)-5-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-3-yl]-4-phenylmethoxybenzamide is CC(C)C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)CN1CCCCc2ccccc21.
What is the InChIKey of N-[(3S)-5-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-3-yl]-4-phenylmethoxybenzamide?
The InChIKey is MIJXBCGZNSADIA-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-23(2)20-28(30(34)21-33-19-9-8-13-25-12-6-7-14-29(25)33)32-31(35)26-15-17-27(18-16-26)36-22-24-10-4-3-5-11-24/h3-7,10-12,14-18,23,28H,8-9,13,19-22H2,1-2H3,(H,32,35)/t28-/m0/s1.
What are the key properties of N-[(3S)-5-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-3-yl]-4-phenylmethoxybenzamide?
N-[(3S)-5-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-3-yl]-4-phenylmethoxybenzamide has a molecular weight of 484.64 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-3-yl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 10227922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).