3-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-1,1,1-trifluoropropan-2-amine

C21H17ClF3N3O — CID 67971623

IUPAC3-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-1,1,1-trifluoropropan-2-amine
SMILESCc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)C(F)(F)F
InChIInChI=1S/C21H17ClF3N3O/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(22)9-7-12)27-16(20(18)29-28-11)10-17(26)21(23,24)25/h2-9,16-17H,10,26H2,1H3/t16-,17?/m0/s1
InChIKeyXTJSOCDEDXUJKG-BHWOMJMDSA-N
MW419.83 g/mol
LogP5.48
Rot. Bonds3

About 3-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-1,1,1-trifluoropropan-2-amine

3-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-1,1,1-trifluoropropan-2-amine (PubChem CID 67971623) has the molecular formula C21H17ClF3N3O and a molecular weight of 419.83 g/mol. Its IUPAC name is 3-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-1,1,1-trifluoropropan-2-amine.

Molecular Properties

Compound Name3-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-1,1,1-trifluoropropan-2-amine
PubChem CID67971623
Molecular FormulaC21H17ClF3N3O
Molecular Weight419.83 g/mol
Exact Mass419.10
IUPAC Name3-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-1,1,1-trifluoropropan-2-amine
SMILESCc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)C(F)(F)F
InChIInChI=1S/C21H17ClF3N3O/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(22)9-7-12)27-16(20(18)29-28-11)10-17(26)21(23,24)25/h2-9,16-17H,10,26H2,1H3/t16-,17?/m0/s1
InChIKeyXTJSOCDEDXUJKG-BHWOMJMDSA-N
XLogP5.48
TPSA64.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.83
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-1,1,1-trifluoropropan-2-amine?
The IUPAC name of 3-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-1,1,1-trifluoropropan-2-amine (CID 67971623) is 3-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-1,1,1-trifluoropropan-2-amine.
What is the SMILES notation for 3-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-1,1,1-trifluoropropan-2-amine?
The canonical SMILES for 3-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-1,1,1-trifluoropropan-2-amine is Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)C(F)(F)F.
What is the InChIKey of 3-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-1,1,1-trifluoropropan-2-amine?
The InChIKey is XTJSOCDEDXUJKG-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H17ClF3N3O/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(22)9-7-12)27-16(20(18)29-28-11)10-17(26)21(23,24)25/h2-9,16-17H,10,26H2,1H3/t16-,17?/m0/s1.
What are the key properties of 3-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-1,1,1-trifluoropropan-2-amine?
3-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-1,1,1-trifluoropropan-2-amine has a molecular weight of 419.83 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 67971623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).