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

C27H23F4N3O4 — CID 11249527

IUPAC[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESC[C@H](OC(=O)NCc1cc(C(F)(F)F)ccc1F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H23F4N3O4/c1-15(38-26(37)32-14-16-13-17(27(29,30)31)11-12-21(16)28)24(35)33-23-20-9-4-3-7-18(20)19-8-5-6-10-22(19)34(2)25(23)36/h3-13,15,23H,14H2,1-2H3,(H,32,37)(H,33,35)/t15-,23?/m0/s1
InChIKeyKFTXNFCNJBZOMH-NGMICRHFSA-N
MW529.49 g/mol
LogP4.96
Rot. Bonds5

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

[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 11249527) has the molecular formula C27H23F4N3O4 and a molecular weight of 529.49 g/mol. Its IUPAC name is [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID11249527
Molecular FormulaC27H23F4N3O4
Molecular Weight529.49 g/mol
Exact Mass529.16
IUPAC Name[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESC[C@H](OC(=O)NCc1cc(C(F)(F)F)ccc1F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H23F4N3O4/c1-15(38-26(37)32-14-16-13-17(27(29,30)31)11-12-21(16)28)24(35)33-23-20-9-4-3-7-18(20)19-8-5-6-10-22(19)34(2)25(23)36/h3-13,15,23H,14H2,1-2H3,(H,32,37)(H,33,35)/t15-,23?/m0/s1
InChIKeyKFTXNFCNJBZOMH-NGMICRHFSA-N
XLogP4.96
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate with MolForge

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Related Compounds

(S)-2-(2-(3,5-Difluorophenyl)acetamido)-N-((S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)propanamide
CID 11454028
[1-[[(7S)-5-Methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(perfluoropropyl)carbamate
CID 44433923
Unii-PX8XQ3H3RV
CID 57327010
Deshydroxy LY411575
CID 11476771
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide
CID 10115684
[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-[(perfluoroethyl)methyl]carbamate
CID 11329213
tert-butyl (R)-1-((R)-1-isopropyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-1-oxo-3-(2-(trifluoromethyl)phenyl)propan-2-ylcarbamate
CID 24874871
tert-butyl (R)-3-(2-fluoro-6-(trifluoromethyl)phenyl)-1-((R)-1-isopropyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-1-oxopropan-2-ylcarbamate
CID 24874959
4-fluoro-N-[(2R)-3-(2-fluorophenyl)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]-2-(trifluoromethyl)benzamide
CID 57779793
tert-butyl (R)-1-oxo-1-((R)-2-oxo-1-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-3-phenylpropan-2-ylcarbamate
CID 24874784
tert-butyl (R)-3-(2,6-difluorophenyl)-1-((R)-1-isopropyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-1-oxopropan-2-ylcarbamate
CID 24874869
tert-butyl (R)-3-(2,5-difluorophenyl)-1-((R)-1-isopropyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-1-oxopropan-2-ylcarbamate
CID 24874870

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 11249527) is [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate is C[C@H](OC(=O)NCc1cc(C(F)(F)F)ccc1F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21.
What is the InChIKey of [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is KFTXNFCNJBZOMH-NGMICRHFSA-N. The full InChI is InChI=1S/C27H23F4N3O4/c1-15(38-26(37)32-14-16-13-17(27(29,30)31)11-12-21(16)28)24(35)33-23-20-9-4-3-7-18(20)19-8-5-6-10-22(19)34(2)25(23)36/h3-13,15,23H,14H2,1-2H3,(H,32,37)(H,33,35)/t15-,23?/m0/s1.
What are the key properties of [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate?
[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 529.49 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 11249527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).