tert-butyl N-[(2S)-1-[(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]carbamate

C23H26FN3O4 — CID 11510172

IUPACtert-butyl N-[(2S)-1-[(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCC1C(=O)N(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c2ccccc2-c2ccc(F)cc21
InChIInChI=1S/C23H26FN3O4/c1-13-18-12-15(24)10-11-16(18)17-8-6-7-9-19(17)27(21(13)29)26-20(28)14(2)25-22(30)31-23(3,4)5/h6-14H,1-5H3,(H,25,30)(H,26,28)/t13?,14-/m0/s1
InChIKeyQJBUXAOTILZLCT-KZUDCZAMSA-N
MW427.48 g/mol
LogP3.89
Rot. Bonds3

About tert-butyl N-[(2S)-1-[(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 11510172) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID11510172
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Nametert-butyl N-[(2S)-1-[(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCC1C(=O)N(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c2ccccc2-c2ccc(F)cc21
InChIInChI=1S/C23H26FN3O4/c1-13-18-12-15(24)10-11-16(18)17-8-6-7-9-19(17)27(21(13)29)26-20(28)14(2)25-22(30)31-23(3,4)5/h6-14H,1-5H3,(H,25,30)(H,26,28)/t13?,14-/m0/s1
InChIKeyQJBUXAOTILZLCT-KZUDCZAMSA-N
XLogP3.89
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
(2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide
CID 22984316
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-(2-chlorophenoxy)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 22984444
(2S)-2-amino-3,3-dimethyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide
CID 11523177
(2S)-2-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 20578877
(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 69269410
N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-4-oxo-4-phenylbutanamide
CID 22984365
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
(2S)-2-[[(2S)-2-hydroxy-3-methylbutyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 20578884
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
tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate
CID 77456384

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(2S)-1-[(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]carbamate is CC1C(=O)N(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c2ccccc2-c2ccc(F)cc21.
What is the InChIKey of tert-butyl N-[(2S)-1-[(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is QJBUXAOTILZLCT-KZUDCZAMSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-13-18-12-15(24)10-11-16(18)17-8-6-7-9-19(17)27(21(13)29)26-20(28)14(2)25-22(30)31-23(3,4)5/h6-14H,1-5H3,(H,25,30)(H,26,28)/t13?,14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 427.48 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11510172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).