[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-(2-methylphenyl)methanone

C20H31N3O2 — CID 110128339

IUPAC[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CC[C@H](O)[C@@H](N2CCCN(C)CC2)CC1
InChIInChI=1S/C20H31N3O2/c1-16-6-3-4-7-17(16)20(25)23-12-8-18(19(24)9-13-23)22-11-5-10-21(2)14-15-22/h3-4,6-7,18-19,24H,5,8-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyNECDFPJKOIGCIW-OALUTQOASA-N
MW345.49 g/mol
LogP1.60
Rot. Bonds2

About [(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-(2-methylphenyl)methanone

[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-(2-methylphenyl)methanone (PubChem CID 110128339) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is [(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-(2-methylphenyl)methanone
PubChem CID110128339
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CC[C@H](O)[C@@H](N2CCCN(C)CC2)CC1
InChIInChI=1S/C20H31N3O2/c1-16-6-3-4-7-17(16)20(25)23-12-8-18(19(24)9-13-23)22-11-5-10-21(2)14-15-22/h3-4,6-7,18-19,24H,5,8-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyNECDFPJKOIGCIW-OALUTQOASA-N
XLogP1.60
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-(2-methylphenyl)methanone (CID 110128339) is [(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CC[C@H](O)[C@@H](N2CCCN(C)CC2)CC1.
What is the InChIKey of [(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-(2-methylphenyl)methanone?
The InChIKey is NECDFPJKOIGCIW-OALUTQOASA-N. The full InChI is InChI=1S/C20H31N3O2/c1-16-6-3-4-7-17(16)20(25)23-12-8-18(19(24)9-13-23)22-11-5-10-21(2)14-15-22/h3-4,6-7,18-19,24H,5,8-15H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of [(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-(2-methylphenyl)methanone?
[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-(2-methylphenyl)methanone has a molecular weight of 345.49 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 110128339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).