[(2S)-1-[[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl] N-[(3,5-difluorophenyl)methyl]carbamate

C21H21F2N3O5 — CID 58655530

IUPAC[(2S)-1-[[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl] N-[(3,5-difluorophenyl)methyl]carbamate
SMILESC[C@H](OC(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)Nc2ccccc2O[C@@H]1C
InChIInChI=1S/C21H21F2N3O5/c1-11-18(20(28)25-16-5-3-4-6-17(16)30-11)26-19(27)12(2)31-21(29)24-10-13-7-14(22)9-15(23)8-13/h3-9,11-12,18H,10H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/t11-,12+,18+/m1/s1
InChIKeyNOGAJIPKBRBCRM-SOZUMNATSA-N
MW433.41 g/mol
LogP2.48
Rot. Bonds5

About [(2S)-1-[[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl] N-[(3,5-difluorophenyl)methyl]carbamate

[(2S)-1-[[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl] N-[(3,5-difluorophenyl)methyl]carbamate (PubChem CID 58655530) has the molecular formula C21H21F2N3O5 and a molecular weight of 433.41 g/mol. Its IUPAC name is [(2S)-1-[[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl] N-[(3,5-difluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(2S)-1-[[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl] N-[(3,5-difluorophenyl)methyl]carbamate
PubChem CID58655530
Molecular FormulaC21H21F2N3O5
Molecular Weight433.41 g/mol
Exact Mass433.14
IUPAC Name[(2S)-1-[[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl] N-[(3,5-difluorophenyl)methyl]carbamate
SMILESC[C@H](OC(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)Nc2ccccc2O[C@@H]1C
InChIInChI=1S/C21H21F2N3O5/c1-11-18(20(28)25-16-5-3-4-6-17(16)30-11)26-19(27)12(2)31-21(29)24-10-13-7-14(22)9-15(23)8-13/h3-9,11-12,18H,10H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/t11-,12+,18+/m1/s1
InChIKeyNOGAJIPKBRBCRM-SOZUMNATSA-N
XLogP2.48
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl] N-[(3,5-difluorophenyl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl] N-[(3,5-difluorophenyl)methyl]carbamate?
The IUPAC name of [(2S)-1-[[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl] N-[(3,5-difluorophenyl)methyl]carbamate (CID 58655530) is [(2S)-1-[[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl] N-[(3,5-difluorophenyl)methyl]carbamate.
What is the SMILES notation for [(2S)-1-[[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl] N-[(3,5-difluorophenyl)methyl]carbamate?
The canonical SMILES for [(2S)-1-[[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl] N-[(3,5-difluorophenyl)methyl]carbamate is C[C@H](OC(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)Nc2ccccc2O[C@@H]1C.
What is the InChIKey of [(2S)-1-[[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl] N-[(3,5-difluorophenyl)methyl]carbamate?
The InChIKey is NOGAJIPKBRBCRM-SOZUMNATSA-N. The full InChI is InChI=1S/C21H21F2N3O5/c1-11-18(20(28)25-16-5-3-4-6-17(16)30-11)26-19(27)12(2)31-21(29)24-10-13-7-14(22)9-15(23)8-13/h3-9,11-12,18H,10H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/t11-,12+,18+/m1/s1.
What are the key properties of [(2S)-1-[[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl] N-[(3,5-difluorophenyl)methyl]carbamate?
[(2S)-1-[[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl] N-[(3,5-difluorophenyl)methyl]carbamate has a molecular weight of 433.41 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl] N-[(3,5-difluorophenyl)methyl]carbamate is sourced from PubChem (CID 58655530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).