[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-phenylmethanone

C19H29N3O2 — CID 110128311

IUPAC[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-phenylmethanone
SMILESCN1CCCN([C@H]2CCN(C(=O)c3ccccc3)CC[C@@H]2O)CC1
InChIInChI=1S/C19H29N3O2/c1-20-10-5-11-21(15-14-20)17-8-12-22(13-9-18(17)23)19(24)16-6-3-2-4-7-16/h2-4,6-7,17-18,23H,5,8-15H2,1H3/t17-,18-/m0/s1
InChIKeyXGENPNUVLHNCPU-ROUUACIJSA-N
MW331.46 g/mol
LogP1.29
Rot. Bonds2

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

[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-phenylmethanone (PubChem CID 110128311) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is [(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-phenylmethanone
PubChem CID110128311
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-phenylmethanone
SMILESCN1CCCN([C@H]2CCN(C(=O)c3ccccc3)CC[C@@H]2O)CC1
InChIInChI=1S/C19H29N3O2/c1-20-10-5-11-21(15-14-20)17-8-12-22(13-9-18(17)23)19(24)16-6-3-2-4-7-16/h2-4,6-7,17-18,23H,5,8-15H2,1H3/t17-,18-/m0/s1
InChIKeyXGENPNUVLHNCPU-ROUUACIJSA-N
XLogP1.29
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-phenylmethanone with MolForge

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Related Compounds

[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-(2-methylphenyl)methanone
CID 110128339
4-[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-4-oxobutanoic acid
CID 110128324
[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-(1H-indol-2-yl)methanone
CID 110128506
(2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 59992050
[3-hydroxy-4-(4-phenylpiperidin-1-yl)piperidin-1-yl]-phenylmethanone
CID 54466721
cis-(1S,2R)-2-(4-methylpiperazin-1-yl)cyclohexan-1-ol
CID 129365578
trans-(1R,2R)-2-(4-methylpiperazin-1-yl)cyclohexan-1-ol
CID 13447994
(5-hydroxyazocan-1-yl)-phenylmethanone
CID 165346872
2-cyclopentyl-1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone
CID 110128388
(3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 3824852
(3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
CID 17369257
trans-tert-butyl (1R,2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylate
CID 12068985

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-phenylmethanone?
The IUPAC name of [(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-phenylmethanone (CID 110128311) is [(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-phenylmethanone.
What is the SMILES notation for [(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-phenylmethanone?
The canonical SMILES for [(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-phenylmethanone is CN1CCCN([C@H]2CCN(C(=O)c3ccccc3)CC[C@@H]2O)CC1.
What is the InChIKey of [(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-phenylmethanone?
The InChIKey is XGENPNUVLHNCPU-ROUUACIJSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-20-10-5-11-21(15-14-20)17-8-12-22(13-9-18(17)23)19(24)16-6-3-2-4-7-16/h2-4,6-7,17-18,23H,5,8-15H2,1H3/t17-,18-/m0/s1.
What are the key properties of [(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-phenylmethanone?
[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-phenylmethanone has a molecular weight of 331.46 g/mol, XLogP of 1.29, 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]-phenylmethanone is sourced from PubChem (CID 110128311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).