N-[4-[2-[7-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;hydrochloride

C31H40ClN5O3 — CID 44534117

IUPACN-[4-[2-[7-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;hydrochloride
SMILESCO/N=C(\C)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3cccc(-c4noc(C)n4)c3)CC1)CC2.Cl
InChIInChI=1S/C31H39N5O3.ClH/c1-21(34-38-3)25-10-9-24-14-17-36(18-15-26(24)19-25)16-13-23-7-11-29(12-8-23)33-31(37)28-6-4-5-27(20-28)30-32-22(2)39-35-30;/h4-6,9-10,19-20,23,29H,7-8,11-18H2,1-3H3,(H,33,37);1H/b34-21+;
InChIKeyCTSJPNODYSPXAE-HTSNIHOQSA-N
MW566.15 g/mol
LogP5.62
Rot. Bonds8

About N-[4-[2-[7-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;hydrochloride

N-[4-[2-[7-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;hydrochloride (PubChem CID 44534117) has the molecular formula C31H40ClN5O3 and a molecular weight of 566.15 g/mol. Its IUPAC name is N-[4-[2-[7-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[2-[7-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;hydrochloride
PubChem CID44534117
Molecular FormulaC31H40ClN5O3
Molecular Weight566.15 g/mol
Exact Mass565.28
IUPAC NameN-[4-[2-[7-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;hydrochloride
SMILESCO/N=C(\C)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3cccc(-c4noc(C)n4)c3)CC1)CC2.Cl
InChIInChI=1S/C31H39N5O3.ClH/c1-21(34-38-3)25-10-9-24-14-17-36(18-15-26(24)19-25)16-13-23-7-11-29(12-8-23)33-31(37)28-6-4-5-27(20-28)30-32-22(2)39-35-30;/h4-6,9-10,19-20,23,29H,7-8,11-18H2,1-3H3,(H,33,37);1H/b34-21+;
InChIKeyCTSJPNODYSPXAE-HTSNIHOQSA-N
XLogP5.62
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.15
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[7-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;hydrochloride?
The IUPAC name of N-[4-[2-[7-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;hydrochloride (CID 44534117) is N-[4-[2-[7-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[4-[2-[7-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;hydrochloride?
The canonical SMILES for N-[4-[2-[7-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;hydrochloride is CO/N=C(\C)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3cccc(-c4noc(C)n4)c3)CC1)CC2.Cl.
What is the InChIKey of N-[4-[2-[7-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;hydrochloride?
The InChIKey is CTSJPNODYSPXAE-HTSNIHOQSA-N. The full InChI is InChI=1S/C31H39N5O3.ClH/c1-21(34-38-3)25-10-9-24-14-17-36(18-15-26(24)19-25)16-13-23-7-11-29(12-8-23)33-31(37)28-6-4-5-27(20-28)30-32-22(2)39-35-30;/h4-6,9-10,19-20,23,29H,7-8,11-18H2,1-3H3,(H,33,37);1H/b34-21+;.
What are the key properties of N-[4-[2-[7-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;hydrochloride?
N-[4-[2-[7-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;hydrochloride has a molecular weight of 566.15 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[7-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;hydrochloride is sourced from PubChem (CID 44534117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).