(2S)-2-[6-methyl-2-oxo-3-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,3-diazepin-7-yl]propanamide

C11H16F3N3O2 — CID 71019151

IUPAC(2S)-2-[6-methyl-2-oxo-3-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,3-diazepin-7-yl]propanamide
SMILESCC1=C([C@H](C)C(N)=O)NC(=O)N(CC(F)(F)F)CC1
InChIInChI=1S/C11H16F3N3O2/c1-6-3-4-17(5-11(12,13)14)10(19)16-8(6)7(2)9(15)18/h7H,3-5H2,1-2H3,(H2,15,18)(H,16,19)/t7-/m0/s1
InChIKeyKMIJCAWBECSAMY-ZETCQYMHSA-N
MW279.26 g/mol
LogP1.36
Rot. Bonds3

About (2S)-2-[6-methyl-2-oxo-3-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,3-diazepin-7-yl]propanamide

(2S)-2-[6-methyl-2-oxo-3-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,3-diazepin-7-yl]propanamide (PubChem CID 71019151) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is (2S)-2-[6-methyl-2-oxo-3-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,3-diazepin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[6-methyl-2-oxo-3-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,3-diazepin-7-yl]propanamide
PubChem CID71019151
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name(2S)-2-[6-methyl-2-oxo-3-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,3-diazepin-7-yl]propanamide
SMILESCC1=C([C@H](C)C(N)=O)NC(=O)N(CC(F)(F)F)CC1
InChIInChI=1S/C11H16F3N3O2/c1-6-3-4-17(5-11(12,13)14)10(19)16-8(6)7(2)9(15)18/h7H,3-5H2,1-2H3,(H2,15,18)(H,16,19)/t7-/m0/s1
InChIKeyKMIJCAWBECSAMY-ZETCQYMHSA-N
XLogP1.36
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-methyl-2-oxo-3-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,3-diazepin-7-yl]propanamide?
The IUPAC name of (2S)-2-[6-methyl-2-oxo-3-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,3-diazepin-7-yl]propanamide (CID 71019151) is (2S)-2-[6-methyl-2-oxo-3-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,3-diazepin-7-yl]propanamide.
What is the SMILES notation for (2S)-2-[6-methyl-2-oxo-3-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,3-diazepin-7-yl]propanamide?
The canonical SMILES for (2S)-2-[6-methyl-2-oxo-3-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,3-diazepin-7-yl]propanamide is CC1=C([C@H](C)C(N)=O)NC(=O)N(CC(F)(F)F)CC1.
What is the InChIKey of (2S)-2-[6-methyl-2-oxo-3-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,3-diazepin-7-yl]propanamide?
The InChIKey is KMIJCAWBECSAMY-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-6-3-4-17(5-11(12,13)14)10(19)16-8(6)7(2)9(15)18/h7H,3-5H2,1-2H3,(H2,15,18)(H,16,19)/t7-/m0/s1.
What are the key properties of (2S)-2-[6-methyl-2-oxo-3-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,3-diazepin-7-yl]propanamide?
(2S)-2-[6-methyl-2-oxo-3-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,3-diazepin-7-yl]propanamide has a molecular weight of 279.26 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-methyl-2-oxo-3-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,3-diazepin-7-yl]propanamide is sourced from PubChem (CID 71019151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).