(2R)-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H25N5O2 — CID 99788170

IUPAC(2R)-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@H]1CN(Cc2ccc(-n3cncn3)c(C)c2)c2ccccc2O1
InChIInChI=1S/C22H25N5O2/c1-3-10-24-22(28)21-13-26(19-6-4-5-7-20(19)29-21)12-17-8-9-18(16(2)11-17)27-15-23-14-25-27/h4-9,11,14-15,21H,3,10,12-13H2,1-2H3,(H,24,28)/t21-/m1/s1
InChIKeyZOWKSHMWXCHQGD-OAQYLSRUSA-N
MW391.48 g/mol
LogP2.87
Rot. Bonds6

About (2R)-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 99788170) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is (2R)-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID99788170
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name(2R)-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@H]1CN(Cc2ccc(-n3cncn3)c(C)c2)c2ccccc2O1
InChIInChI=1S/C22H25N5O2/c1-3-10-24-22(28)21-13-26(19-6-4-5-7-20(19)29-21)12-17-8-9-18(16(2)11-17)27-15-23-14-25-27/h4-9,11,14-15,21H,3,10,12-13H2,1-2H3,(H,24,28)/t21-/m1/s1
InChIKeyZOWKSHMWXCHQGD-OAQYLSRUSA-N
XLogP2.87
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 99788170) is (2R)-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)[C@H]1CN(Cc2ccc(-n3cncn3)c(C)c2)c2ccccc2O1.
What is the InChIKey of (2R)-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZOWKSHMWXCHQGD-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-3-10-24-22(28)21-13-26(19-6-4-5-7-20(19)29-21)12-17-8-9-18(16(2)11-17)27-15-23-14-25-27/h4-9,11,14-15,21H,3,10,12-13H2,1-2H3,(H,24,28)/t21-/m1/s1.
What are the key properties of (2R)-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 99788170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).