N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine

C23H25FN4O — CID 18693620

IUPACN-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CNC2=NCCCCN2)no1
InChIInChI=1S/C23H25FN4O/c1-16(18-9-10-20(21(24)13-18)17-7-3-2-4-8-17)22-14-19(28-29-22)15-27-23-25-11-5-6-12-26-23/h2-4,7-10,13-14,16H,5-6,11-12,15H2,1H3,(H2,25,26,27)
InChIKeyGCWADOJFYOIDKN-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.46
Rot. Bonds5

About N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine

N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine (PubChem CID 18693620) has the molecular formula C23H25FN4O and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine.

Molecular Properties

Compound NameN-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
PubChem CID18693620
Molecular FormulaC23H25FN4O
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC NameN-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CNC2=NCCCCN2)no1
InChIInChI=1S/C23H25FN4O/c1-16(18-9-10-20(21(24)13-18)17-7-3-2-4-8-17)22-14-19(28-29-22)15-27-23-25-11-5-6-12-26-23/h2-4,7-10,13-14,16H,5-6,11-12,15H2,1H3,(H2,25,26,27)
InChIKeyGCWADOJFYOIDKN-UHFFFAOYSA-N
XLogP4.46
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The IUPAC name of N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine (CID 18693620) is N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine.
What is the SMILES notation for N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The canonical SMILES for N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CNC2=NCCCCN2)no1.
What is the InChIKey of N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The InChIKey is GCWADOJFYOIDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O/c1-16(18-9-10-20(21(24)13-18)17-7-3-2-4-8-17)22-14-19(28-29-22)15-27-23-25-11-5-6-12-26-23/h2-4,7-10,13-14,16H,5-6,11-12,15H2,1H3,(H2,25,26,27).
What are the key properties of N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine has a molecular weight of 392.48 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine is sourced from PubChem (CID 18693620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).