1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one

C22H29N3O2 — CID 142566893

IUPAC1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one
SMILESCNCC[C@H](Oc1cccc(N2CCN(C)CCC2=O)c1)c1ccccc1
InChIInChI=1S/C22H29N3O2/c1-23-13-11-21(18-7-4-3-5-8-18)27-20-10-6-9-19(17-20)25-16-15-24(2)14-12-22(25)26/h3-10,17,21,23H,11-16H2,1-2H3/t21-/m0/s1
InChIKeySUNILCASDVORCJ-NRFANRHFSA-N
MW367.49 g/mol
LogP3.08
Rot. Bonds7

About 1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one

1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one (PubChem CID 142566893) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one
PubChem CID142566893
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one
SMILESCNCC[C@H](Oc1cccc(N2CCN(C)CCC2=O)c1)c1ccccc1
InChIInChI=1S/C22H29N3O2/c1-23-13-11-21(18-7-4-3-5-8-18)27-20-10-6-9-19(17-20)25-16-15-24(2)14-12-22(25)26/h3-10,17,21,23H,11-16H2,1-2H3/t21-/m0/s1
InChIKeySUNILCASDVORCJ-NRFANRHFSA-N
XLogP3.08
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one?
The IUPAC name of 1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one (CID 142566893) is 1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one is CNCC[C@H](Oc1cccc(N2CCN(C)CCC2=O)c1)c1ccccc1.
What is the InChIKey of 1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one?
The InChIKey is SUNILCASDVORCJ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-23-13-11-21(18-7-4-3-5-8-18)27-20-10-6-9-19(17-20)25-16-15-24(2)14-12-22(25)26/h3-10,17,21,23H,11-16H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one?
1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one has a molecular weight of 367.49 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one is sourced from PubChem (CID 142566893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).