(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide

C26H24ClN3O4 — CID 22984444

IUPAC(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
SMILESCC1C(=O)N(NC(=O)[C@H](C)NC(=O)COc2ccccc2Cl)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24ClN3O4/c1-16-18-9-3-4-10-19(18)20-11-5-7-13-22(20)30(26(16)33)29-25(32)17(2)28-24(31)15-34-23-14-8-6-12-21(23)27/h3-14,16-17H,15H2,1-2H3,(H,28,31)(H,29,32)/t16?,17-/m0/s1
InChIKeyBCAFRDSYQVXLSG-DJNXLDHESA-N
MW477.95 g/mol
LogP4.07
Rot. Bonds6

About (2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide

(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide (PubChem CID 22984444) has the molecular formula C26H24ClN3O4 and a molecular weight of 477.95 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
PubChem CID22984444
Molecular FormulaC26H24ClN3O4
Molecular Weight477.95 g/mol
Exact Mass477.15
IUPAC Name(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
SMILESCC1C(=O)N(NC(=O)[C@H](C)NC(=O)COc2ccccc2Cl)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24ClN3O4/c1-16-18-9-3-4-10-19(18)20-11-5-7-13-22(20)30(26(16)33)29-25(32)17(2)28-24(31)15-34-23-14-8-6-12-21(23)27/h3-14,16-17H,15H2,1-2H3,(H,28,31)(H,29,32)/t16?,17-/m0/s1
InChIKeyBCAFRDSYQVXLSG-DJNXLDHESA-N
XLogP4.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 69269410
3-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide
CID 22984379
(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 22984374
2-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]hexanamide
CID 20589535
(2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-(thiomorpholin-4-ylcarbamoylamino)propanamide
CID 20589648
N-[(2S)-1-[[(7S)-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl]amino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 54233901
tert-butyl N-[(2S)-1-[(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]carbamate
CID 11510172
N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinoline-2-carboxamide
CID 22975069
(2S)-2-amino-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 11580685
tert-butyl N-[(2S)-3,3-dimethyl-1-[[(7R)-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl]amino]-1-oxobutan-2-yl]carbamate
CID 23552813
2-(2-chlorophenoxy)-N-(1-phenylethyl)acetamide
CID 2787215
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid
CID 61173622

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
The IUPAC name of (2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide (CID 22984444) is (2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
The canonical SMILES for (2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide is CC1C(=O)N(NC(=O)[C@H](C)NC(=O)COc2ccccc2Cl)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
The InChIKey is BCAFRDSYQVXLSG-DJNXLDHESA-N. The full InChI is InChI=1S/C26H24ClN3O4/c1-16-18-9-3-4-10-19(18)20-11-5-7-13-22(20)30(26(16)33)29-25(32)17(2)28-24(31)15-34-23-14-8-6-12-21(23)27/h3-14,16-17H,15H2,1-2H3,(H,28,31)(H,29,32)/t16?,17-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide has a molecular weight of 477.95 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide is sourced from PubChem (CID 22984444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).