[(2R)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-propylcarbamate

C22H25N3O4 — CID 11315421

IUPAC[(2R)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-propylcarbamate
SMILESCCCNC(=O)O[C@H](C)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C22H25N3O4/c1-4-13-23-22(28)29-14(2)20(26)24-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)25(3)21(19)27/h5-12,14,19H,4,13H2,1-3H3,(H,23,28)(H,24,26)/t14-,19+/m1/s1
InChIKeyHINXEEGVBRXHOI-KUHUBIRLSA-N
MW395.46 g/mol
LogP3.01
Rot. Bonds5

About [(2R)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-propylcarbamate

[(2R)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-propylcarbamate (PubChem CID 11315421) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is [(2R)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-propylcarbamate.

Molecular Properties

Compound Name[(2R)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-propylcarbamate
PubChem CID11315421
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name[(2R)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-propylcarbamate
SMILESCCCNC(=O)O[C@H](C)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C22H25N3O4/c1-4-13-23-22(28)29-14(2)20(26)24-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)25(3)21(19)27/h5-12,14,19H,4,13H2,1-3H3,(H,23,28)(H,24,26)/t14-,19+/m1/s1
InChIKeyHINXEEGVBRXHOI-KUHUBIRLSA-N
XLogP3.01
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-propylcarbamate?
The IUPAC name of [(2R)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-propylcarbamate (CID 11315421) is [(2R)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-propylcarbamate.
What is the SMILES notation for [(2R)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-propylcarbamate?
The canonical SMILES for [(2R)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-propylcarbamate is CCCNC(=O)O[C@H](C)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21.
What is the InChIKey of [(2R)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-propylcarbamate?
The InChIKey is HINXEEGVBRXHOI-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-4-13-23-22(28)29-14(2)20(26)24-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)25(3)21(19)27/h5-12,14,19H,4,13H2,1-3H3,(H,23,28)(H,24,26)/t14-,19+/m1/s1.
What are the key properties of [(2R)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-propylcarbamate?
[(2R)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-propylcarbamate has a molecular weight of 395.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-propylcarbamate is sourced from PubChem (CID 11315421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).