(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide

C23H23ClN6O3 — CID 25252820

IUPAC(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide
SMILESCN1C(=O)COc2ccc(NC(=O)N3CCC[C@@H]3c3ncnn3Cc3ccc(Cl)cc3)cc21
InChIInChI=1S/C23H23ClN6O3/c1-28-19-11-17(8-9-20(19)33-13-21(28)31)27-23(32)29-10-2-3-18(29)22-25-14-26-30(22)12-15-4-6-16(24)7-5-15/h4-9,11,14,18H,2-3,10,12-13H2,1H3,(H,27,32)/t18-/m1/s1
InChIKeyDPGZTRJBIPEISJ-GOSISDBHSA-N
MW466.93 g/mol
LogP3.70
Rot. Bonds4

About (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide

(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide (PubChem CID 25252820) has the molecular formula C23H23ClN6O3 and a molecular weight of 466.93 g/mol. Its IUPAC name is (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide
PubChem CID25252820
Molecular FormulaC23H23ClN6O3
Molecular Weight466.93 g/mol
Exact Mass466.15
IUPAC Name(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide
SMILESCN1C(=O)COc2ccc(NC(=O)N3CCC[C@@H]3c3ncnn3Cc3ccc(Cl)cc3)cc21
InChIInChI=1S/C23H23ClN6O3/c1-28-19-11-17(8-9-20(19)33-13-21(28)31)27-23(32)29-10-2-3-18(29)22-25-14-26-30(22)12-15-4-6-16(24)7-5-15/h4-9,11,14,18H,2-3,10,12-13H2,1H3,(H,27,32)/t18-/m1/s1
InChIKeyDPGZTRJBIPEISJ-GOSISDBHSA-N
XLogP3.70
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide
CID 143615273
2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[(5S)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-1-carboxamide
CID 70894409
2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide;2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide
CID 143826208
2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide
CID 70894345
(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide
CID 25254838
(3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 136585527
(2S)-2-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-1-carboxamide
CID 125435903
2-(3-methoxyphenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)azetidine-1-carboxamide
CID 72855696
N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide
CID 102558481
2-(3-chlorophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110778138
2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 84553125
(3S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-propylmorpholine-4-carboxamide
CID 125447943

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide (CID 25252820) is (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide is CN1C(=O)COc2ccc(NC(=O)N3CCC[C@@H]3c3ncnn3Cc3ccc(Cl)cc3)cc21.
What is the InChIKey of (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide?
The InChIKey is DPGZTRJBIPEISJ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23ClN6O3/c1-28-19-11-17(8-9-20(19)33-13-21(28)31)27-23(32)29-10-2-3-18(29)22-25-14-26-30(22)12-15-4-6-16(24)7-5-15/h4-9,11,14,18H,2-3,10,12-13H2,1H3,(H,27,32)/t18-/m1/s1.
What are the key properties of (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide?
(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide has a molecular weight of 466.93 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 25252820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).