7-chloro-4-[2-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine

C20H25ClN4O — CID 46989590

IUPAC7-chloro-4-[2-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc(C2CCN(C)CC2)cc(N2CCOc3ccc(Cl)cc3C2)n1
InChIInChI=1S/C20H25ClN4O/c1-14-22-18(15-5-7-24(2)8-6-15)12-20(23-14)25-9-10-26-19-4-3-17(21)11-16(19)13-25/h3-4,11-12,15H,5-10,13H2,1-2H3
InChIKeyQZWVWLBITUYJEF-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.65
Rot. Bonds2

About 7-chloro-4-[2-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine

7-chloro-4-[2-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 46989590) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is 7-chloro-4-[2-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-chloro-4-[2-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID46989590
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name7-chloro-4-[2-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc(C2CCN(C)CC2)cc(N2CCOc3ccc(Cl)cc3C2)n1
InChIInChI=1S/C20H25ClN4O/c1-14-22-18(15-5-7-24(2)8-6-15)12-20(23-14)25-9-10-26-19-4-3-17(21)11-16(19)13-25/h3-4,11-12,15H,5-10,13H2,1-2H3
InChIKeyQZWVWLBITUYJEF-UHFFFAOYSA-N
XLogP3.65
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[2-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-chloro-4-[2-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 46989590) is 7-chloro-4-[2-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-chloro-4-[2-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-chloro-4-[2-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1nc(C2CCN(C)CC2)cc(N2CCOc3ccc(Cl)cc3C2)n1.
What is the InChIKey of 7-chloro-4-[2-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is QZWVWLBITUYJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O/c1-14-22-18(15-5-7-24(2)8-6-15)12-20(23-14)25-9-10-26-19-4-3-17(21)11-16(19)13-25/h3-4,11-12,15H,5-10,13H2,1-2H3.
What are the key properties of 7-chloro-4-[2-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-chloro-4-[2-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 372.90 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[2-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 46989590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).