4-[[(6S)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]methyl]phenol

C19H24N2O2 — CID 95847976

IUPAC4-[[(6S)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]methyl]phenol
SMILESCc1cccc(C[C@@H]2COCCN(Cc3ccc(O)cc3)C2)n1
InChIInChI=1S/C19H24N2O2/c1-15-3-2-4-18(20-15)11-17-13-21(9-10-23-14-17)12-16-5-7-19(22)8-6-16/h2-8,17,22H,9-14H2,1H3/t17-/m0/s1
InChIKeyWKJWMQUILQZEGE-KRWDZBQOSA-N
MW312.41 g/mol
LogP2.79
Rot. Bonds4

About 4-[[(6S)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]methyl]phenol

4-[[(6S)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]methyl]phenol (PubChem CID 95847976) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-[[(6S)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(6S)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]methyl]phenol
PubChem CID95847976
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name4-[[(6S)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]methyl]phenol
SMILESCc1cccc(C[C@@H]2COCCN(Cc3ccc(O)cc3)C2)n1
InChIInChI=1S/C19H24N2O2/c1-15-3-2-4-18(20-15)11-17-13-21(9-10-23-14-17)12-16-5-7-19(22)8-6-16/h2-8,17,22H,9-14H2,1H3/t17-/m0/s1
InChIKeyWKJWMQUILQZEGE-KRWDZBQOSA-N
XLogP2.79
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]methyl]phenol?
The IUPAC name of 4-[[(6S)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]methyl]phenol (CID 95847976) is 4-[[(6S)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]methyl]phenol.
What is the SMILES notation for 4-[[(6S)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]methyl]phenol?
The canonical SMILES for 4-[[(6S)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]methyl]phenol is Cc1cccc(C[C@@H]2COCCN(Cc3ccc(O)cc3)C2)n1.
What is the InChIKey of 4-[[(6S)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]methyl]phenol?
The InChIKey is WKJWMQUILQZEGE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-15-3-2-4-18(20-15)11-17-13-21(9-10-23-14-17)12-16-5-7-19(22)8-6-16/h2-8,17,22H,9-14H2,1H3/t17-/m0/s1.
What are the key properties of 4-[[(6S)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]methyl]phenol?
4-[[(6S)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]methyl]phenol has a molecular weight of 312.41 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]methyl]phenol is sourced from PubChem (CID 95847976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).