3-[4-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol

C18H26N2O2 — CID 99931690

IUPAC3-[4-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol
SMILESCN(C)C[C@@H]1COCCN(Cc2ccc(C#CCO)cc2)C1
InChIInChI=1S/C18H26N2O2/c1-19(2)12-18-14-20(9-11-22-15-18)13-17-7-5-16(6-8-17)4-3-10-21/h5-8,18,21H,9-15H2,1-2H3/t18-/m0/s1
InChIKeyRWOSGADOEIWGJY-SFHVURJKSA-N
MW302.42 g/mol
LogP1.04
Rot. Bonds4

About 3-[4-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol

3-[4-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 99931690) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-[4-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol
PubChem CID99931690
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name3-[4-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol
SMILESCN(C)C[C@@H]1COCCN(Cc2ccc(C#CCO)cc2)C1
InChIInChI=1S/C18H26N2O2/c1-19(2)12-18-14-20(9-11-22-15-18)13-17-7-5-16(6-8-17)4-3-10-21/h5-8,18,21H,9-15H2,1-2H3/t18-/m0/s1
InChIKeyRWOSGADOEIWGJY-SFHVURJKSA-N
XLogP1.04
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol
CID 77085058
1-[(6R)-4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
CID 99946229
3-[4-[[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]phenyl]prop-2-yn-1-ol
CID 95137387
N,N-dimethyl-1-[4-[(5-propylfuran-2-yl)methyl]-1,4-oxazepan-6-yl]methanamine
CID 56914710
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperidin-3-ol
CID 54970174
3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969834
(3R,4S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpiperidin-4-ol
CID 70761370
3-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 102964608
1-[3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-2,4,6-trimethylphenyl]ethanone
CID 95726681
1-[(6S)-4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
CID 95728687
4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine
CID 123803734
1-[(3S,5S)-7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine
CID 97375192

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol (CID 99931690) is 3-[4-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol is CN(C)C[C@@H]1COCCN(Cc2ccc(C#CCO)cc2)C1.
What is the InChIKey of 3-[4-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is RWOSGADOEIWGJY-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-19(2)12-18-14-20(9-11-22-15-18)13-17-7-5-16(6-8-17)4-3-10-21/h5-8,18,21H,9-15H2,1-2H3/t18-/m0/s1.
What are the key properties of 3-[4-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol?
3-[4-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 302.42 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 99931690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).