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

C23H27N3O4 — CID 23552805

IUPACtert-butyl N-[(2S)-1-(5-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-1-yl)-1-oxopropan-2-yl]carbamate
SMILESCC1C(=O)N(N)c2cccc(C(=O)[C@H](C)NC(=O)OC(C)(C)C)c2-c2ccccc21
InChIInChI=1S/C23H27N3O4/c1-13-15-9-6-7-10-16(15)19-17(11-8-12-18(19)26(24)21(13)28)20(27)14(2)25-22(29)30-23(3,4)5/h6-14H,24H2,1-5H3,(H,25,29)/t13?,14-/m0/s1
InChIKeyDRBLBVMOZBOKBI-KZUDCZAMSA-N
MW409.49 g/mol
LogP3.77
Rot. Bonds3

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

tert-butyl N-[(2S)-1-(5-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 23552805) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(5-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-1-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(5-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-1-yl)-1-oxopropan-2-yl]carbamate
PubChem CID23552805
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Nametert-butyl N-[(2S)-1-(5-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-1-yl)-1-oxopropan-2-yl]carbamate
SMILESCC1C(=O)N(N)c2cccc(C(=O)[C@H](C)NC(=O)OC(C)(C)C)c2-c2ccccc21
InChIInChI=1S/C23H27N3O4/c1-13-15-9-6-7-10-16(15)19-17(11-8-12-18(19)26(24)21(13)28)20(27)14(2)25-22(29)30-23(3,4)5/h6-14H,24H2,1-5H3,(H,25,29)/t13?,14-/m0/s1
InChIKeyDRBLBVMOZBOKBI-KZUDCZAMSA-N
XLogP3.77
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(5-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-1-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(5-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-1-yl)-1-oxopropan-2-yl]carbamate (CID 23552805) is tert-butyl N-[(2S)-1-(5-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-1-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(5-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-1-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(5-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-1-yl)-1-oxopropan-2-yl]carbamate is CC1C(=O)N(N)c2cccc(C(=O)[C@H](C)NC(=O)OC(C)(C)C)c2-c2ccccc21.
What is the InChIKey of tert-butyl N-[(2S)-1-(5-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-1-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is DRBLBVMOZBOKBI-KZUDCZAMSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-13-15-9-6-7-10-16(15)19-17(11-8-12-18(19)26(24)21(13)28)20(27)14(2)25-22(29)30-23(3,4)5/h6-14H,24H2,1-5H3,(H,25,29)/t13?,14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(5-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-1-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(5-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 409.49 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(5-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 23552805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).