[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[(2,4-difluorophenyl)methyl]carbamate

C26H23F2N3O4 — CID 11236941

IUPAC[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[(2,4-difluorophenyl)methyl]carbamate
SMILESC[C@H](OC(=O)NCc1ccc(F)cc1F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23F2N3O4/c1-15(35-26(34)29-14-16-11-12-17(27)13-21(16)28)24(32)30-23-20-9-4-3-7-18(20)19-8-5-6-10-22(19)31(2)25(23)33/h3-13,15,23H,14H2,1-2H3,(H,29,34)(H,30,32)/t15-,23?/m0/s1
InChIKeyPXFYLOLRPUVIHQ-NGMICRHFSA-N
MW479.48 g/mol
LogP4.08
Rot. Bonds5

About [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[(2,4-difluorophenyl)methyl]carbamate

[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[(2,4-difluorophenyl)methyl]carbamate (PubChem CID 11236941) has the molecular formula C26H23F2N3O4 and a molecular weight of 479.48 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-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)methyl]carbamate
PubChem CID11236941
Molecular FormulaC26H23F2N3O4
Molecular Weight479.48 g/mol
Exact Mass479.17
IUPAC Name[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[(2,4-difluorophenyl)methyl]carbamate
SMILESC[C@H](OC(=O)NCc1ccc(F)cc1F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23F2N3O4/c1-15(35-26(34)29-14-16-11-12-17(27)13-21(16)28)24(32)30-23-20-9-4-3-7-18(20)19-8-5-6-10-22(19)31(2)25(23)33/h3-13,15,23H,14H2,1-2H3,(H,29,34)(H,30,32)/t15-,23?/m0/s1
InChIKeyPXFYLOLRPUVIHQ-NGMICRHFSA-N
XLogP4.08
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)methyl]carbamate (CID 11236941) is [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)methyl]carbamate is C[C@H](OC(=O)NCc1ccc(F)cc1F)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-[(2,4-difluorophenyl)methyl]carbamate?
The InChIKey is PXFYLOLRPUVIHQ-NGMICRHFSA-N. The full InChI is InChI=1S/C26H23F2N3O4/c1-15(35-26(34)29-14-16-11-12-17(27)13-21(16)28)24(32)30-23-20-9-4-3-7-18(20)19-8-5-6-10-22(19)31(2)25(23)33/h3-13,15,23H,14H2,1-2H3,(H,29,34)(H,30,32)/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-[(2,4-difluorophenyl)methyl]carbamate?
[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[(2,4-difluorophenyl)methyl]carbamate has a molecular weight of 479.48 g/mol, XLogP of 4.08, 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-[(2,4-difluorophenyl)methyl]carbamate is sourced from PubChem (CID 11236941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).