(5S)-5-tert-butyl-1-[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methyl]azepan-2-one

C21H31NO2 — CID 139119808

IUPAC(5S)-5-tert-butyl-1-[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methyl]azepan-2-one
SMILESCC(C)(C)[C@H]1CCC(=O)N(C[C@@]2(CO)CCc3ccccc32)CC1
InChIInChI=1S/C21H31NO2/c1-20(2,3)17-8-9-19(24)22(13-11-17)14-21(15-23)12-10-16-6-4-5-7-18(16)21/h4-7,17,23H,8-15H2,1-3H3/t17-,21+/m0/s1
InChIKeyQJNIBHMALRPDOX-LAUBAEHRSA-N
MW329.48 g/mol
LogP3.54
Rot. Bonds3

About (5S)-5-tert-butyl-1-[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methyl]azepan-2-one

(5S)-5-tert-butyl-1-[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methyl]azepan-2-one (PubChem CID 139119808) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (5S)-5-tert-butyl-1-[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name(5S)-5-tert-butyl-1-[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methyl]azepan-2-one
PubChem CID139119808
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(5S)-5-tert-butyl-1-[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methyl]azepan-2-one
SMILESCC(C)(C)[C@H]1CCC(=O)N(C[C@@]2(CO)CCc3ccccc32)CC1
InChIInChI=1S/C21H31NO2/c1-20(2,3)17-8-9-19(24)22(13-11-17)14-21(15-23)12-10-16-6-4-5-7-18(16)21/h4-7,17,23H,8-15H2,1-3H3/t17-,21+/m0/s1
InChIKeyQJNIBHMALRPDOX-LAUBAEHRSA-N
XLogP3.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5S)-5-tert-butyl-1-[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methyl]azepan-2-one with MolForge

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Related Compounds

(5R)-5-tert-butyl-1-[(3R)-3-hydroxy-3-phenylpropyl]azepan-2-one
CID 101045284
(5S)-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]azepan-2-one
CID 101253981
1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-tert-butylazepan-2-one
CID 65007024
5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one
CID 103065801
(5R)-5-tert-butyl-1-[(2R)-3-hydroxy-2-(4-nitrophenyl)propyl]azepan-2-one
CID 101268007
5-tert-butyl-1-(2-hydroxy-3-methoxypropyl)azepan-2-one
CID 103676736
(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methanol
CID 66059601
(5R,9S)-9-tert-butyl-2-phenyl-2-azaspiro[4.6]undecane-1,6-dione
CID 154707611
5-tert-butyl-1-[2-cyclopentyl-2-(methylamino)ethyl]azepan-2-one
CID 104747795
4-tert-butyl-1-phenylpiperidine
CID 612454
6-tert-butyl-9-(2-hydroxyethyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
CID 83946794
1-[2-oxo-2-[(2S)-2-phenylazetidin-1-yl]ethyl]pyrrolidin-2-one
CID 97278240

Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-1-[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methyl]azepan-2-one?
The IUPAC name of (5S)-5-tert-butyl-1-[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methyl]azepan-2-one (CID 139119808) is (5S)-5-tert-butyl-1-[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methyl]azepan-2-one.
What is the SMILES notation for (5S)-5-tert-butyl-1-[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methyl]azepan-2-one?
The canonical SMILES for (5S)-5-tert-butyl-1-[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methyl]azepan-2-one is CC(C)(C)[C@H]1CCC(=O)N(C[C@@]2(CO)CCc3ccccc32)CC1.
What is the InChIKey of (5S)-5-tert-butyl-1-[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methyl]azepan-2-one?
The InChIKey is QJNIBHMALRPDOX-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H31NO2/c1-20(2,3)17-8-9-19(24)22(13-11-17)14-21(15-23)12-10-16-6-4-5-7-18(16)21/h4-7,17,23H,8-15H2,1-3H3/t17-,21+/m0/s1.
What are the key properties of (5S)-5-tert-butyl-1-[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methyl]azepan-2-one?
(5S)-5-tert-butyl-1-[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methyl]azepan-2-one has a molecular weight of 329.48 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-1-[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methyl]azepan-2-one is sourced from PubChem (CID 139119808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).