1-propan-2-yl-3-[[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea

C16H19F3N4O2 — CID 75410893

IUPAC1-propan-2-yl-3-[[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea
SMILESCC(C)NC(=O)NC[C@H]1COCc2nc3cc(C(F)(F)F)ccc3n21
InChIInChI=1S/C16H19F3N4O2/c1-9(2)21-15(24)20-6-11-7-25-8-14-22-12-5-10(16(17,18)19)3-4-13(12)23(11)14/h3-5,9,11H,6-8H2,1-2H3,(H2,20,21,24)/t11-/m0/s1
InChIKeyZFPSGMROCQFTFA-NSHDSACASA-N
MW356.35 g/mol
LogP2.83
Rot. Bonds3

About 1-propan-2-yl-3-[[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea

1-propan-2-yl-3-[[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea (PubChem CID 75410893) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is 1-propan-2-yl-3-[[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-propan-2-yl-3-[[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea
PubChem CID75410893
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Name1-propan-2-yl-3-[[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea
SMILESCC(C)NC(=O)NC[C@H]1COCc2nc3cc(C(F)(F)F)ccc3n21
InChIInChI=1S/C16H19F3N4O2/c1-9(2)21-15(24)20-6-11-7-25-8-14-22-12-5-10(16(17,18)19)3-4-13(12)23(11)14/h3-5,9,11H,6-8H2,1-2H3,(H2,20,21,24)/t11-/m0/s1
InChIKeyZFPSGMROCQFTFA-NSHDSACASA-N
XLogP2.83
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea?
The IUPAC name of 1-propan-2-yl-3-[[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea (CID 75410893) is 1-propan-2-yl-3-[[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea.
What is the SMILES notation for 1-propan-2-yl-3-[[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea?
The canonical SMILES for 1-propan-2-yl-3-[[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea is CC(C)NC(=O)NC[C@H]1COCc2nc3cc(C(F)(F)F)ccc3n21.
What is the InChIKey of 1-propan-2-yl-3-[[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea?
The InChIKey is ZFPSGMROCQFTFA-NSHDSACASA-N. The full InChI is InChI=1S/C16H19F3N4O2/c1-9(2)21-15(24)20-6-11-7-25-8-14-22-12-5-10(16(17,18)19)3-4-13(12)23(11)14/h3-5,9,11H,6-8H2,1-2H3,(H2,20,21,24)/t11-/m0/s1.
What are the key properties of 1-propan-2-yl-3-[[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea?
1-propan-2-yl-3-[[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea has a molecular weight of 356.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[[(4S)-8-(trifluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea is sourced from PubChem (CID 75410893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).