(2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide

C22H21F3N4O4 — CID 73056915

IUPAC(2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1COc2c(cccc2C(F)(F)F)N(Cc2noc3ccccc23)C1=O
InChIInChI=1S/C22H21F3N4O4/c1-12(26-2)20(30)27-16-11-32-19-14(22(23,24)25)7-5-8-17(19)29(21(16)31)10-15-13-6-3-4-9-18(13)33-28-15/h3-9,12,16,26H,10-11H2,1-2H3,(H,27,30)/t12-,16-/m0/s1
InChIKeySXPQQRPNTHDMSC-LRDDRELGSA-N
MW462.43 g/mol
LogP2.86
Rot. Bonds5

About (2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 73056915) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
PubChem CID73056915
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name(2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1COc2c(cccc2C(F)(F)F)N(Cc2noc3ccccc23)C1=O
InChIInChI=1S/C22H21F3N4O4/c1-12(26-2)20(30)27-16-11-32-19-14(22(23,24)25)7-5-8-17(19)29(21(16)31)10-15-13-6-3-4-9-18(13)33-28-15/h3-9,12,16,26H,10-11H2,1-2H3,(H,27,30)/t12-,16-/m0/s1
InChIKeySXPQQRPNTHDMSC-LRDDRELGSA-N
XLogP2.86
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide with MolForge

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Related Compounds

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CID 90351311
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CID 90345286
5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
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methyl N-[(3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]carbamate
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5-benzyl-N-[(3S)-7-(methanesulfonamido)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
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(2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72713168
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CID 124180534

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (CID 73056915) is (2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1COc2c(cccc2C(F)(F)F)N(Cc2noc3ccccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is SXPQQRPNTHDMSC-LRDDRELGSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-12(26-2)20(30)27-16-11-32-19-14(22(23,24)25)7-5-8-17(19)29(21(16)31)10-15-13-6-3-4-9-18(13)33-28-15/h3-9,12,16,26H,10-11H2,1-2H3,(H,27,30)/t12-,16-/m0/s1.
What are the key properties of (2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 462.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 73056915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).