(3R,4S)-4-[4-[(2,3-difluoro-4-methylphenyl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol

C17H24F2N2O2 — CID 74238377

IUPAC(3R,4S)-4-[4-[(2,3-difluoro-4-methylphenyl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
SMILESCc1ccc(CN2CCCN([C@H]3COC[C@@H]3O)CC2)c(F)c1F
InChIInChI=1S/C17H24F2N2O2/c1-12-3-4-13(17(19)16(12)18)9-20-5-2-6-21(8-7-20)14-10-23-11-15(14)22/h3-4,14-15,22H,2,5-11H2,1H3/t14-,15-/m0/s1
InChIKeyQYCONHUKDNIWAE-GJZGRUSLSA-N
MW326.39 g/mol
LogP1.54
Rot. Bonds3

About (3R,4S)-4-[4-[(2,3-difluoro-4-methylphenyl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol

(3R,4S)-4-[4-[(2,3-difluoro-4-methylphenyl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol (PubChem CID 74238377) has the molecular formula C17H24F2N2O2 and a molecular weight of 326.39 g/mol. Its IUPAC name is (3R,4S)-4-[4-[(2,3-difluoro-4-methylphenyl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[4-[(2,3-difluoro-4-methylphenyl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
PubChem CID74238377
Molecular FormulaC17H24F2N2O2
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name(3R,4S)-4-[4-[(2,3-difluoro-4-methylphenyl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
SMILESCc1ccc(CN2CCCN([C@H]3COC[C@@H]3O)CC2)c(F)c1F
InChIInChI=1S/C17H24F2N2O2/c1-12-3-4-13(17(19)16(12)18)9-20-5-2-6-21(8-7-20)14-10-23-11-15(14)22/h3-4,14-15,22H,2,5-11H2,1H3/t14-,15-/m0/s1
InChIKeyQYCONHUKDNIWAE-GJZGRUSLSA-N
XLogP1.54
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-4-[4-[(2,3-difluoro-4-methylphenyl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol with MolForge

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Related Compounds

(3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
CID 133131382
(3R,4S)-4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol
CID 91832209
1-[4-[[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone
CID 133119698
(3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
CID 133133988
(3-fluoro-4-methylphenyl)-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]methanone
CID 100766056
[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 133123045
(3S)-4-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)oxolan-3-ol
CID 128582973
(2-ethylpyrimidin-5-yl)-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone
CID 133115613
2-fluoro-3-(pyrrolidin-1-ylmethyl)phenol
CID 68619301
1-(2-chloroethyl)-4-[(4-fluoro-2-methylphenyl)methyl]-1,4-diazepane
CID 114349093
(3S)-1-[(2-fluoro-3-methylphenyl)methyl]piperidin-3-ol
CID 24904595
4-[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-4-yl]-1H-pyridin-2-one
CID 138380074

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-[(2,3-difluoro-4-methylphenyl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol?
The IUPAC name of (3R,4S)-4-[4-[(2,3-difluoro-4-methylphenyl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol (CID 74238377) is (3R,4S)-4-[4-[(2,3-difluoro-4-methylphenyl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol.
What is the SMILES notation for (3R,4S)-4-[4-[(2,3-difluoro-4-methylphenyl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol?
The canonical SMILES for (3R,4S)-4-[4-[(2,3-difluoro-4-methylphenyl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol is Cc1ccc(CN2CCCN([C@H]3COC[C@@H]3O)CC2)c(F)c1F.
What is the InChIKey of (3R,4S)-4-[4-[(2,3-difluoro-4-methylphenyl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol?
The InChIKey is QYCONHUKDNIWAE-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H24F2N2O2/c1-12-3-4-13(17(19)16(12)18)9-20-5-2-6-21(8-7-20)14-10-23-11-15(14)22/h3-4,14-15,22H,2,5-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of (3R,4S)-4-[4-[(2,3-difluoro-4-methylphenyl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol?
(3R,4S)-4-[4-[(2,3-difluoro-4-methylphenyl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol has a molecular weight of 326.39 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-[(2,3-difluoro-4-methylphenyl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol is sourced from PubChem (CID 74238377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).