(6R)-4-(2H-chromen-3-ylmethyl)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepane

C21H25N3O2 — CID 124949162

IUPAC(6R)-4-(2H-chromen-3-ylmethyl)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepane
SMILESCc1cc(C[C@H]2COCCN(CC3=Cc4ccccc4OC3)C2)ncn1
InChIInChI=1S/C21H25N3O2/c1-16-8-20(23-15-22-16)10-18-12-24(6-7-25-13-18)11-17-9-19-4-2-3-5-21(19)26-14-17/h2-5,8-9,15,18H,6-7,10-14H2,1H3/t18-/m1/s1
InChIKeyCSAOXMMDOVFHHX-GOSISDBHSA-N
MW351.45 g/mol
LogP2.75
Rot. Bonds4

About (6R)-4-(2H-chromen-3-ylmethyl)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepane

(6R)-4-(2H-chromen-3-ylmethyl)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepane (PubChem CID 124949162) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (6R)-4-(2H-chromen-3-ylmethyl)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name(6R)-4-(2H-chromen-3-ylmethyl)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepane
PubChem CID124949162
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(6R)-4-(2H-chromen-3-ylmethyl)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepane
SMILESCc1cc(C[C@H]2COCCN(CC3=Cc4ccccc4OC3)C2)ncn1
InChIInChI=1S/C21H25N3O2/c1-16-8-20(23-15-22-16)10-18-12-24(6-7-25-13-18)11-17-9-19-4-2-3-5-21(19)26-14-17/h2-5,8-9,15,18H,6-7,10-14H2,1H3/t18-/m1/s1
InChIKeyCSAOXMMDOVFHHX-GOSISDBHSA-N
XLogP2.75
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-(2H-chromen-3-ylmethyl)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepane?
The IUPAC name of (6R)-4-(2H-chromen-3-ylmethyl)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepane (CID 124949162) is (6R)-4-(2H-chromen-3-ylmethyl)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepane.
What is the SMILES notation for (6R)-4-(2H-chromen-3-ylmethyl)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepane?
The canonical SMILES for (6R)-4-(2H-chromen-3-ylmethyl)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepane is Cc1cc(C[C@H]2COCCN(CC3=Cc4ccccc4OC3)C2)ncn1.
What is the InChIKey of (6R)-4-(2H-chromen-3-ylmethyl)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepane?
The InChIKey is CSAOXMMDOVFHHX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-16-8-20(23-15-22-16)10-18-12-24(6-7-25-13-18)11-17-9-19-4-2-3-5-21(19)26-14-17/h2-5,8-9,15,18H,6-7,10-14H2,1H3/t18-/m1/s1.
What are the key properties of (6R)-4-(2H-chromen-3-ylmethyl)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepane?
(6R)-4-(2H-chromen-3-ylmethyl)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepane has a molecular weight of 351.45 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-(2H-chromen-3-ylmethyl)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepane is sourced from PubChem (CID 124949162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).