N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide

C21H25F3N4O3 — CID 58054257

IUPACN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1nc(-c2cc(F)c(F)cc2F)n2c1COCCC2)C(C)(C)C
InChIInChI=1S/C21H25F3N4O3/c1-21(2,3)17(20(30)25-4)27-19(29)16-15-10-31-7-5-6-28(15)18(26-16)11-8-13(23)14(24)9-12(11)22/h8-9,17H,5-7,10H2,1-4H3,(H,25,30)(H,27,29)/t17-/m1/s1
InChIKeyPDYPPKHBOBMWTF-QGZVFWFLSA-N
MW438.45 g/mol
LogP2.78
Rot. Bonds4

About N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide

N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide (PubChem CID 58054257) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide
PubChem CID58054257
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC NameN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1nc(-c2cc(F)c(F)cc2F)n2c1COCCC2)C(C)(C)C
InChIInChI=1S/C21H25F3N4O3/c1-21(2,3)17(20(30)25-4)27-19(29)16-15-10-31-7-5-6-28(15)18(26-16)11-8-13(23)14(24)9-12(11)22/h8-9,17H,5-7,10H2,1-4H3,(H,25,30)(H,27,29)/t17-/m1/s1
InChIKeyPDYPPKHBOBMWTF-QGZVFWFLSA-N
XLogP2.78
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide (CID 58054257) is N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide is CNC(=O)[C@@H](NC(=O)c1nc(-c2cc(F)c(F)cc2F)n2c1COCCC2)C(C)(C)C.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide?
The InChIKey is PDYPPKHBOBMWTF-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-21(2,3)17(20(30)25-4)27-19(29)16-15-10-31-7-5-6-28(15)18(26-16)11-8-13(23)14(24)9-12(11)22/h8-9,17H,5-7,10H2,1-4H3,(H,25,30)(H,27,29)/t17-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide?
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide has a molecular weight of 438.45 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide is sourced from PubChem (CID 58054257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).