6,8-dimethyl-4-[[5-[(1R,2R)-2-phenylcyclopropyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one

C25H28N4O2 — CID 54587799

IUPAC6,8-dimethyl-4-[[5-[(1R,2R)-2-phenylcyclopropyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C25H28N4O2/c1-4-10-28-22(26-27-25(28)20-13-19(20)18-8-6-5-7-9-18)14-29-21-12-16(2)11-17(3)24(21)31-15-23(29)30/h5-9,11-12,19-20H,4,10,13-15H2,1-3H3/t19-,20+/m0/s1
InChIKeyYYWJQGMKDLNXHG-VQTJNVASSA-N
MW416.53 g/mol
LogP4.50
Rot. Bonds6

About 6,8-dimethyl-4-[[5-[(1R,2R)-2-phenylcyclopropyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one

6,8-dimethyl-4-[[5-[(1R,2R)-2-phenylcyclopropyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 54587799) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 6,8-dimethyl-4-[[5-[(1R,2R)-2-phenylcyclopropyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6,8-dimethyl-4-[[5-[(1R,2R)-2-phenylcyclopropyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID54587799
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name6,8-dimethyl-4-[[5-[(1R,2R)-2-phenylcyclopropyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C25H28N4O2/c1-4-10-28-22(26-27-25(28)20-13-19(20)18-8-6-5-7-9-18)14-29-21-12-16(2)11-17(3)24(21)31-15-23(29)30/h5-9,11-12,19-20H,4,10,13-15H2,1-3H3/t19-,20+/m0/s1
InChIKeyYYWJQGMKDLNXHG-VQTJNVASSA-N
XLogP4.50
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-4-[[5-[(1R,2R)-2-phenylcyclopropyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6,8-dimethyl-4-[[5-[(1R,2R)-2-phenylcyclopropyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (CID 54587799) is 6,8-dimethyl-4-[[5-[(1R,2R)-2-phenylcyclopropyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6,8-dimethyl-4-[[5-[(1R,2R)-2-phenylcyclopropyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6,8-dimethyl-4-[[5-[(1R,2R)-2-phenylcyclopropyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is CCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of 6,8-dimethyl-4-[[5-[(1R,2R)-2-phenylcyclopropyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is YYWJQGMKDLNXHG-VQTJNVASSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-4-10-28-22(26-27-25(28)20-13-19(20)18-8-6-5-7-9-18)14-29-21-12-16(2)11-17(3)24(21)31-15-23(29)30/h5-9,11-12,19-20H,4,10,13-15H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of 6,8-dimethyl-4-[[5-[(1R,2R)-2-phenylcyclopropyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
6,8-dimethyl-4-[[5-[(1R,2R)-2-phenylcyclopropyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 416.53 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-4-[[5-[(1R,2R)-2-phenylcyclopropyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 54587799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).