(2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanamide

C29H29F2N3O3 — CID 10195995

IUPAC(2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanamide
SMILESC[C@H](NC[C@@H](O)c1cc(F)cc(F)c1)C(=O)NN1C(=O)C(CC2CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C29H29F2N3O3/c1-17(32-16-27(35)19-13-20(30)15-21(31)14-19)28(36)33-34-26-9-5-4-8-24(26)22-6-2-3-7-23(22)25(29(34)37)12-18-10-11-18/h2-9,13-15,17-18,25,27,32,35H,10-12,16H2,1H3,(H,33,36)/t17-,25?,27+/m0/s1
InChIKeyAGZAALSOGBNEJL-LSZIQIOCSA-N
MW505.57 g/mol
LogP4.61
Rot. Bonds8

About (2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanamide

(2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanamide (PubChem CID 10195995) has the molecular formula C29H29F2N3O3 and a molecular weight of 505.57 g/mol. Its IUPAC name is (2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanamide
PubChem CID10195995
Molecular FormulaC29H29F2N3O3
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Name(2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanamide
SMILESC[C@H](NC[C@@H](O)c1cc(F)cc(F)c1)C(=O)NN1C(=O)C(CC2CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C29H29F2N3O3/c1-17(32-16-27(35)19-13-20(30)15-21(31)14-19)28(36)33-34-26-9-5-4-8-24(26)22-6-2-3-7-23(22)25(29(34)37)12-18-10-11-18/h2-9,13-15,17-18,25,27,32,35H,10-12,16H2,1H3,(H,33,36)/t17-,25?,27+/m0/s1
InChIKeyAGZAALSOGBNEJL-LSZIQIOCSA-N
XLogP4.61
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanamide?
The IUPAC name of (2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanamide (CID 10195995) is (2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanamide?
The canonical SMILES for (2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanamide is C[C@H](NC[C@@H](O)c1cc(F)cc(F)c1)C(=O)NN1C(=O)C(CC2CC2)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanamide?
The InChIKey is AGZAALSOGBNEJL-LSZIQIOCSA-N. The full InChI is InChI=1S/C29H29F2N3O3/c1-17(32-16-27(35)19-13-20(30)15-21(31)14-19)28(36)33-34-26-9-5-4-8-24(26)22-6-2-3-7-23(22)25(29(34)37)12-18-10-11-18/h2-9,13-15,17-18,25,27,32,35H,10-12,16H2,1H3,(H,33,36)/t17-,25?,27+/m0/s1.
What are the key properties of (2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanamide?
(2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanamide has a molecular weight of 505.57 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanamide is sourced from PubChem (CID 10195995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).