(6S)-4-(1H-imidazol-5-ylmethyl)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane

C16H22N4O — CID 95847960

IUPAC(6S)-4-(1H-imidazol-5-ylmethyl)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane
SMILESCc1cccc(C[C@@H]2COCCN(Cc3cnc[nH]3)C2)n1
InChIInChI=1S/C16H22N4O/c1-13-3-2-4-15(19-13)7-14-9-20(5-6-21-11-14)10-16-8-17-12-18-16/h2-4,8,12,14H,5-7,9-11H2,1H3,(H,17,18)/t14-/m0/s1
InChIKeySNJLXZYYVHZRHA-AWEZNQCLSA-N
MW286.38 g/mol
LogP1.80
Rot. Bonds4

About (6S)-4-(1H-imidazol-5-ylmethyl)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane

(6S)-4-(1H-imidazol-5-ylmethyl)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane (PubChem CID 95847960) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is (6S)-4-(1H-imidazol-5-ylmethyl)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name(6S)-4-(1H-imidazol-5-ylmethyl)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane
PubChem CID95847960
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name(6S)-4-(1H-imidazol-5-ylmethyl)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane
SMILESCc1cccc(C[C@@H]2COCCN(Cc3cnc[nH]3)C2)n1
InChIInChI=1S/C16H22N4O/c1-13-3-2-4-15(19-13)7-14-9-20(5-6-21-11-14)10-16-8-17-12-18-16/h2-4,8,12,14H,5-7,9-11H2,1H3,(H,17,18)/t14-/m0/s1
InChIKeySNJLXZYYVHZRHA-AWEZNQCLSA-N
XLogP1.80
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(1H-imidazol-5-ylmethyl)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane?
The IUPAC name of (6S)-4-(1H-imidazol-5-ylmethyl)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane (CID 95847960) is (6S)-4-(1H-imidazol-5-ylmethyl)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane.
What is the SMILES notation for (6S)-4-(1H-imidazol-5-ylmethyl)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane?
The canonical SMILES for (6S)-4-(1H-imidazol-5-ylmethyl)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane is Cc1cccc(C[C@@H]2COCCN(Cc3cnc[nH]3)C2)n1.
What is the InChIKey of (6S)-4-(1H-imidazol-5-ylmethyl)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane?
The InChIKey is SNJLXZYYVHZRHA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N4O/c1-13-3-2-4-15(19-13)7-14-9-20(5-6-21-11-14)10-16-8-17-12-18-16/h2-4,8,12,14H,5-7,9-11H2,1H3,(H,17,18)/t14-/m0/s1.
What are the key properties of (6S)-4-(1H-imidazol-5-ylmethyl)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane?
(6S)-4-(1H-imidazol-5-ylmethyl)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane has a molecular weight of 286.38 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(1H-imidazol-5-ylmethyl)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane is sourced from PubChem (CID 95847960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).