(7S)-5-methyl-7-[[(2R)-2-(2-methylpropanoyl)hex-5-enyl]amino]-7H-benzo[d][1]benzazepin-6-one

C25H30N2O2 — CID 68661501

IUPAC(7S)-5-methyl-7-[[(2R)-2-(2-methylpropanoyl)hex-5-enyl]amino]-7H-benzo[d][1]benzazepin-6-one
SMILESC=CCC[C@H](CN[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)C(C)C
InChIInChI=1S/C25H30N2O2/c1-5-6-11-18(24(28)17(2)3)16-26-23-21-14-8-7-12-19(21)20-13-9-10-15-22(20)27(4)25(23)29/h5,7-10,12-15,17-18,23,26H,1,6,11,16H2,2-4H3/t18-,23+/m1/s1
InChIKeySDQDTECQIFQPSB-JPYJTQIMSA-N
MW390.53 g/mol
LogP4.77
Rot. Bonds8

About (7S)-5-methyl-7-[[(2R)-2-(2-methylpropanoyl)hex-5-enyl]amino]-7H-benzo[d][1]benzazepin-6-one

(7S)-5-methyl-7-[[(2R)-2-(2-methylpropanoyl)hex-5-enyl]amino]-7H-benzo[d][1]benzazepin-6-one (PubChem CID 68661501) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (7S)-5-methyl-7-[[(2R)-2-(2-methylpropanoyl)hex-5-enyl]amino]-7H-benzo[d][1]benzazepin-6-one.

Molecular Properties

Compound Name(7S)-5-methyl-7-[[(2R)-2-(2-methylpropanoyl)hex-5-enyl]amino]-7H-benzo[d][1]benzazepin-6-one
PubChem CID68661501
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name(7S)-5-methyl-7-[[(2R)-2-(2-methylpropanoyl)hex-5-enyl]amino]-7H-benzo[d][1]benzazepin-6-one
SMILESC=CCC[C@H](CN[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)C(C)C
InChIInChI=1S/C25H30N2O2/c1-5-6-11-18(24(28)17(2)3)16-26-23-21-14-8-7-12-19(21)20-13-9-10-15-22(20)27(4)25(23)29/h5,7-10,12-15,17-18,23,26H,1,6,11,16H2,2-4H3/t18-,23+/m1/s1
InChIKeySDQDTECQIFQPSB-JPYJTQIMSA-N
XLogP4.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-methyl-7-[[(2R)-2-(2-methylpropanoyl)hex-5-enyl]amino]-7H-benzo[d][1]benzazepin-6-one?
The IUPAC name of (7S)-5-methyl-7-[[(2R)-2-(2-methylpropanoyl)hex-5-enyl]amino]-7H-benzo[d][1]benzazepin-6-one (CID 68661501) is (7S)-5-methyl-7-[[(2R)-2-(2-methylpropanoyl)hex-5-enyl]amino]-7H-benzo[d][1]benzazepin-6-one.
What is the SMILES notation for (7S)-5-methyl-7-[[(2R)-2-(2-methylpropanoyl)hex-5-enyl]amino]-7H-benzo[d][1]benzazepin-6-one?
The canonical SMILES for (7S)-5-methyl-7-[[(2R)-2-(2-methylpropanoyl)hex-5-enyl]amino]-7H-benzo[d][1]benzazepin-6-one is C=CCC[C@H](CN[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)C(C)C.
What is the InChIKey of (7S)-5-methyl-7-[[(2R)-2-(2-methylpropanoyl)hex-5-enyl]amino]-7H-benzo[d][1]benzazepin-6-one?
The InChIKey is SDQDTECQIFQPSB-JPYJTQIMSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-5-6-11-18(24(28)17(2)3)16-26-23-21-14-8-7-12-19(21)20-13-9-10-15-22(20)27(4)25(23)29/h5,7-10,12-15,17-18,23,26H,1,6,11,16H2,2-4H3/t18-,23+/m1/s1.
What are the key properties of (7S)-5-methyl-7-[[(2R)-2-(2-methylpropanoyl)hex-5-enyl]amino]-7H-benzo[d][1]benzazepin-6-one?
(7S)-5-methyl-7-[[(2R)-2-(2-methylpropanoyl)hex-5-enyl]amino]-7H-benzo[d][1]benzazepin-6-one has a molecular weight of 390.53 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-methyl-7-[[(2R)-2-(2-methylpropanoyl)hex-5-enyl]amino]-7H-benzo[d][1]benzazepin-6-one is sourced from PubChem (CID 68661501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).