2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one

C25H24N6O3 — CID 71516751

IUPAC2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one
SMILESCc1nc2cc(/C=C/C3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc2c(=O)o1
InChIInChI=1S/C25H24N6O3/c1-17-27-23-14-19(6-9-22(23)25(33)34-17)3-2-18-10-12-30(13-11-18)24(32)15-20-4-7-21(8-5-20)31-16-26-28-29-31/h2-9,14,16,18H,10-13,15H2,1H3/b3-2+
InChIKeyDODONIILXZVDAG-NSCUHMNNSA-N
MW456.51 g/mol
LogP2.97
Rot. Bonds5

About 2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one

2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one (PubChem CID 71516751) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one
PubChem CID71516751
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one
SMILESCc1nc2cc(/C=C/C3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc2c(=O)o1
InChIInChI=1S/C25H24N6O3/c1-17-27-23-14-19(6-9-22(23)25(33)34-17)3-2-18-10-12-30(13-11-18)24(32)15-20-4-7-21(8-5-20)31-16-26-28-29-31/h2-9,14,16,18H,10-13,15H2,1H3/b3-2+
InChIKeyDODONIILXZVDAG-NSCUHMNNSA-N
XLogP2.97
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one (CID 71516751) is 2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one is Cc1nc2cc(/C=C/C3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc2c(=O)o1.
What is the InChIKey of 2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one?
The InChIKey is DODONIILXZVDAG-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-17-27-23-14-19(6-9-22(23)25(33)34-17)3-2-18-10-12-30(13-11-18)24(32)15-20-4-7-21(8-5-20)31-16-26-28-29-31/h2-9,14,16,18H,10-13,15H2,1H3/b3-2+.
What are the key properties of 2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one?
2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one has a molecular weight of 456.51 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 71516751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).