(6S)-4-(2H-chromen-3-ylmethyl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane

C20H23N3O2 — CID 125010211

IUPAC(6S)-4-(2H-chromen-3-ylmethyl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane
SMILESC1=C(CN2CCOC[C@@H](Cc3ccncn3)C2)COc2ccccc21
InChIInChI=1S/C20H23N3O2/c1-2-4-20-18(3-1)9-16(14-25-20)11-23-7-8-24-13-17(12-23)10-19-5-6-21-15-22-19/h1-6,9,15,17H,7-8,10-14H2/t17-/m0/s1
InChIKeyVHVJSPDLCZRVLW-KRWDZBQOSA-N
MW337.42 g/mol
LogP2.44
Rot. Bonds4

About (6S)-4-(2H-chromen-3-ylmethyl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane

(6S)-4-(2H-chromen-3-ylmethyl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane (PubChem CID 125010211) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (6S)-4-(2H-chromen-3-ylmethyl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(6S)-4-(2H-chromen-3-ylmethyl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane
PubChem CID125010211
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(6S)-4-(2H-chromen-3-ylmethyl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane
SMILESC1=C(CN2CCOC[C@@H](Cc3ccncn3)C2)COc2ccccc21
InChIInChI=1S/C20H23N3O2/c1-2-4-20-18(3-1)9-16(14-25-20)11-23-7-8-24-13-17(12-23)10-19-5-6-21-15-22-19/h1-6,9,15,17H,7-8,10-14H2/t17-/m0/s1
InChIKeyVHVJSPDLCZRVLW-KRWDZBQOSA-N
XLogP2.44
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(2H-chromen-3-ylmethyl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane?
The IUPAC name of (6S)-4-(2H-chromen-3-ylmethyl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane (CID 125010211) is (6S)-4-(2H-chromen-3-ylmethyl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for (6S)-4-(2H-chromen-3-ylmethyl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane?
The canonical SMILES for (6S)-4-(2H-chromen-3-ylmethyl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane is C1=C(CN2CCOC[C@@H](Cc3ccncn3)C2)COc2ccccc21.
What is the InChIKey of (6S)-4-(2H-chromen-3-ylmethyl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane?
The InChIKey is VHVJSPDLCZRVLW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-2-4-20-18(3-1)9-16(14-25-20)11-23-7-8-24-13-17(12-23)10-19-5-6-21-15-22-19/h1-6,9,15,17H,7-8,10-14H2/t17-/m0/s1.
What are the key properties of (6S)-4-(2H-chromen-3-ylmethyl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane?
(6S)-4-(2H-chromen-3-ylmethyl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane has a molecular weight of 337.42 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(2H-chromen-3-ylmethyl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 125010211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).