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

C21H26F2N4O3 — CID 46213933

IUPAC3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1COCCC2)C(C)(C)C
InChIInChI=1S/C21H26F2N4O3/c1-21(2,3)17(20(29)24-4)26-19(28)16-15-11-30-9-5-8-27(15)18(25-16)12-6-7-13(22)14(23)10-12/h6-7,10,17H,5,8-9,11H2,1-4H3,(H,24,29)(H,26,28)/t17-/m1/s1
InChIKeyIHAJOXYSRYKGRA-QGZVFWFLSA-N
MW420.46 g/mol
LogP2.64
Rot. Bonds4

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

3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide (PubChem CID 46213933) has the molecular formula C21H26F2N4O3 and a molecular weight of 420.46 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide
PubChem CID46213933
Molecular FormulaC21H26F2N4O3
Molecular Weight420.46 g/mol
Exact Mass420.20
IUPAC Name3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1COCCC2)C(C)(C)C
InChIInChI=1S/C21H26F2N4O3/c1-21(2,3)17(20(29)24-4)26-19(28)16-15-11-30-9-5-8-27(15)18(25-16)12-6-7-13(22)14(23)10-12/h6-7,10,17H,5,8-9,11H2,1-4H3,(H,24,29)(H,26,28)/t17-/m1/s1
InChIKeyIHAJOXYSRYKGRA-QGZVFWFLSA-N
XLogP2.64
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide?
The IUPAC name of 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide (CID 46213933) is 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide?
The canonical SMILES for 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide is CNC(=O)[C@@H](NC(=O)c1nc(-c2ccc(F)c(F)c2)n2c1COCCC2)C(C)(C)C.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide?
The InChIKey is IHAJOXYSRYKGRA-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26F2N4O3/c1-21(2,3)17(20(29)24-4)26-19(28)16-15-11-30-9-5-8-27(15)18(25-16)12-6-7-13(22)14(23)10-12/h6-7,10,17H,5,8-9,11H2,1-4H3,(H,24,29)(H,26,28)/t17-/m1/s1.
What are the key properties of 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide?
3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide has a molecular weight of 420.46 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide is sourced from PubChem (CID 46213933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).