4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C16H18ClN3O — CID 80947798

IUPAC4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC(C)c1nc(Cl)cc(N2CCOc3ccccc3C2)n1
InChIInChI=1S/C16H18ClN3O/c1-11(2)16-18-14(17)9-15(19-16)20-7-8-21-13-6-4-3-5-12(13)10-20/h3-6,9,11H,7-8,10H2,1-2H3
InChIKeyRIRCHAXJJNXBEJ-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.65
Rot. Bonds2

About 4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 80947798) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID80947798
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC(C)c1nc(Cl)cc(N2CCOc3ccccc3C2)n1
InChIInChI=1S/C16H18ClN3O/c1-11(2)16-18-14(17)9-15(19-16)20-7-8-21-13-6-4-3-5-12(13)10-20/h3-6,9,11H,7-8,10H2,1-2H3
InChIKeyRIRCHAXJJNXBEJ-UHFFFAOYSA-N
XLogP3.65
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 80947798) is 4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine is CC(C)c1nc(Cl)cc(N2CCOc3ccccc3C2)n1.
What is the InChIKey of 4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is RIRCHAXJJNXBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-11(2)16-18-14(17)9-15(19-16)20-7-8-21-13-6-4-3-5-12(13)10-20/h3-6,9,11H,7-8,10H2,1-2H3.
What are the key properties of 4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 303.79 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 80947798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).