[(4R,5S)-2,2-dimethyl-5-[(2S,7S)-7-phenyl-2,3,6,7-tetrahydro-1H-azepin-2-yl]-1,3-dioxolan-4-yl]methanol

C18H25NO3 — CID 102213667

IUPAC[(4R,5S)-2,2-dimethyl-5-[(2S,7S)-7-phenyl-2,3,6,7-tetrahydro-1H-azepin-2-yl]-1,3-dioxolan-4-yl]methanol
SMILESCC1(C)O[C@@H]([C@@H]2CC=CC[C@@H](c3ccccc3)N2)[C@@H](CO)O1
InChIInChI=1S/C18H25NO3/c1-18(2)21-16(12-20)17(22-18)15-11-7-6-10-14(19-15)13-8-4-3-5-9-13/h3-9,14-17,19-20H,10-12H2,1-2H3/t14-,15-,16+,17-/m0/s1
InChIKeyNNNZBHFMWKNINK-NXOAAHMSSA-N
MW303.40 g/mol
LogP2.55
Rot. Bonds3

About [(4R,5S)-2,2-dimethyl-5-[(2S,7S)-7-phenyl-2,3,6,7-tetrahydro-1H-azepin-2-yl]-1,3-dioxolan-4-yl]methanol

[(4R,5S)-2,2-dimethyl-5-[(2S,7S)-7-phenyl-2,3,6,7-tetrahydro-1H-azepin-2-yl]-1,3-dioxolan-4-yl]methanol (PubChem CID 102213667) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is [(4R,5S)-2,2-dimethyl-5-[(2S,7S)-7-phenyl-2,3,6,7-tetrahydro-1H-azepin-2-yl]-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(4R,5S)-2,2-dimethyl-5-[(2S,7S)-7-phenyl-2,3,6,7-tetrahydro-1H-azepin-2-yl]-1,3-dioxolan-4-yl]methanol
PubChem CID102213667
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name[(4R,5S)-2,2-dimethyl-5-[(2S,7S)-7-phenyl-2,3,6,7-tetrahydro-1H-azepin-2-yl]-1,3-dioxolan-4-yl]methanol
SMILESCC1(C)O[C@@H]([C@@H]2CC=CC[C@@H](c3ccccc3)N2)[C@@H](CO)O1
InChIInChI=1S/C18H25NO3/c1-18(2)21-16(12-20)17(22-18)15-11-7-6-10-14(19-15)13-8-4-3-5-9-13/h3-9,14-17,19-20H,10-12H2,1-2H3/t14-,15-,16+,17-/m0/s1
InChIKeyNNNZBHFMWKNINK-NXOAAHMSSA-N
XLogP2.55
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4R,5S)-2,2-dimethyl-5-[(2S,7S)-7-phenyl-2,3,6,7-tetrahydro-1H-azepin-2-yl]-1,3-dioxolan-4-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5RS,6SR)-2,2-dimethyl-6-{[(1S)-1-phenylethyl]amino}-1,3-dioxepan-5-ol
CID 58158434
(2R,3R,4S)-2-[[[(1R)-2-methoxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol
CID 11277122
(2R,3R,4S)-2-[[(2-methoxy-1-phenylethyl)amino]methyl]pyrrolidine-3,4-diol
CID 44398310
2-[((R)-1-Phenyl-ethylamino)-methyl]-pyrrolidine-3,4-diol
CID 44461885
(2R,3S,4S,5R)-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585224
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[(4-phenylbutan-2-ylamino)methyl]oxolane-3,4-diol
CID 44585237
(2R,3S,4S,5R)-2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585241
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(3-hydroxy-1-phenylpropyl)amino]methyl]oxolane-3,4-diol
CID 44585242
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(2-methylphenyl)methylamino]methyl]oxolane-3,4-diol
CID 44585381
(2R,3S,4S,5R)-2-[(benzhydrylamino)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585382
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(4-methylphenyl)methylamino]methyl]oxolane-3,4-diol
CID 44585404
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(3-methylphenyl)methylamino]methyl]oxolane-3,4-diol
CID 44585424

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-2,2-dimethyl-5-[(2S,7S)-7-phenyl-2,3,6,7-tetrahydro-1H-azepin-2-yl]-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(4R,5S)-2,2-dimethyl-5-[(2S,7S)-7-phenyl-2,3,6,7-tetrahydro-1H-azepin-2-yl]-1,3-dioxolan-4-yl]methanol (CID 102213667) is [(4R,5S)-2,2-dimethyl-5-[(2S,7S)-7-phenyl-2,3,6,7-tetrahydro-1H-azepin-2-yl]-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(4R,5S)-2,2-dimethyl-5-[(2S,7S)-7-phenyl-2,3,6,7-tetrahydro-1H-azepin-2-yl]-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(4R,5S)-2,2-dimethyl-5-[(2S,7S)-7-phenyl-2,3,6,7-tetrahydro-1H-azepin-2-yl]-1,3-dioxolan-4-yl]methanol is CC1(C)O[C@@H]([C@@H]2CC=CC[C@@H](c3ccccc3)N2)[C@@H](CO)O1.
What is the InChIKey of [(4R,5S)-2,2-dimethyl-5-[(2S,7S)-7-phenyl-2,3,6,7-tetrahydro-1H-azepin-2-yl]-1,3-dioxolan-4-yl]methanol?
The InChIKey is NNNZBHFMWKNINK-NXOAAHMSSA-N. The full InChI is InChI=1S/C18H25NO3/c1-18(2)21-16(12-20)17(22-18)15-11-7-6-10-14(19-15)13-8-4-3-5-9-13/h3-9,14-17,19-20H,10-12H2,1-2H3/t14-,15-,16+,17-/m0/s1.
What are the key properties of [(4R,5S)-2,2-dimethyl-5-[(2S,7S)-7-phenyl-2,3,6,7-tetrahydro-1H-azepin-2-yl]-1,3-dioxolan-4-yl]methanol?
[(4R,5S)-2,2-dimethyl-5-[(2S,7S)-7-phenyl-2,3,6,7-tetrahydro-1H-azepin-2-yl]-1,3-dioxolan-4-yl]methanol has a molecular weight of 303.40 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-2,2-dimethyl-5-[(2S,7S)-7-phenyl-2,3,6,7-tetrahydro-1H-azepin-2-yl]-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 102213667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).