7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)-4,5-dihydro-1H-3-benzazepin-2-one

C28H35ClN2O3 — CID 59025513

IUPAC7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)-4,5-dihydro-1H-3-benzazepin-2-one
SMILESCOc1ccccc1C1CN(CC(=O)N2CCCCC2)C(=O)C(CC(C)C)c2ccc(Cl)cc21
InChIInChI=1S/C28H35ClN2O3/c1-19(2)15-24-21-12-11-20(29)16-23(21)25(22-9-5-6-10-26(22)34-3)17-31(28(24)33)18-27(32)30-13-7-4-8-14-30/h5-6,9-12,16,19,24-25H,4,7-8,13-15,17-18H2,1-3H3
InChIKeyVMCQFERNKVBDRT-UHFFFAOYSA-N
MW483.05 g/mol
LogP5.46
Rot. Bonds6

About 7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)-4,5-dihydro-1H-3-benzazepin-2-one

7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)-4,5-dihydro-1H-3-benzazepin-2-one (PubChem CID 59025513) has the molecular formula C28H35ClN2O3 and a molecular weight of 483.05 g/mol. Its IUPAC name is 7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)-4,5-dihydro-1H-3-benzazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)-4,5-dihydro-1H-3-benzazepin-2-one
PubChem CID59025513
Molecular FormulaC28H35ClN2O3
Molecular Weight483.05 g/mol
Exact Mass482.23
IUPAC Name7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)-4,5-dihydro-1H-3-benzazepin-2-one
SMILESCOc1ccccc1C1CN(CC(=O)N2CCCCC2)C(=O)C(CC(C)C)c2ccc(Cl)cc21
InChIInChI=1S/C28H35ClN2O3/c1-19(2)15-24-21-12-11-20(29)16-23(21)25(22-9-5-6-10-26(22)34-3)17-31(28(24)33)18-27(32)30-13-7-4-8-14-30/h5-6,9-12,16,19,24-25H,4,7-8,13-15,17-18H2,1-3H3
InChIKeyVMCQFERNKVBDRT-UHFFFAOYSA-N
XLogP5.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.05
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)-4,5-dihydro-1H-3-benzazepin-2-one?
The IUPAC name of 7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)-4,5-dihydro-1H-3-benzazepin-2-one (CID 59025513) is 7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)-4,5-dihydro-1H-3-benzazepin-2-one.
What is the SMILES notation for 7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)-4,5-dihydro-1H-3-benzazepin-2-one?
The canonical SMILES for 7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)-4,5-dihydro-1H-3-benzazepin-2-one is COc1ccccc1C1CN(CC(=O)N2CCCCC2)C(=O)C(CC(C)C)c2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)-4,5-dihydro-1H-3-benzazepin-2-one?
The InChIKey is VMCQFERNKVBDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O3/c1-19(2)15-24-21-12-11-20(29)16-23(21)25(22-9-5-6-10-26(22)34-3)17-31(28(24)33)18-27(32)30-13-7-4-8-14-30/h5-6,9-12,16,19,24-25H,4,7-8,13-15,17-18H2,1-3H3.
What are the key properties of 7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)-4,5-dihydro-1H-3-benzazepin-2-one?
7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)-4,5-dihydro-1H-3-benzazepin-2-one has a molecular weight of 483.05 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)-4,5-dihydro-1H-3-benzazepin-2-one is sourced from PubChem (CID 59025513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).