3-[(7S)-3-amino-7-(2,5-dimethylphenyl)-6,7-dihydro-1H-1,2,4-triazepin-5-yl]-4-hydroxy-1-methylquinolin-2-one

C22H23N5O2 — CID 163141465

IUPAC3-[(7S)-3-amino-7-(2,5-dimethylphenyl)-6,7-dihydro-1H-1,2,4-triazepin-5-yl]-4-hydroxy-1-methylquinolin-2-one
SMILESCc1ccc(C)c([C@@H]2CC(c3c(O)c4ccccc4n(C)c3=O)=NC(N)=NN2)c1
InChIInChI=1S/C22H23N5O2/c1-12-8-9-13(2)15(10-12)16-11-17(24-22(23)26-25-16)19-20(28)14-6-4-5-7-18(14)27(3)21(19)29/h4-10,16,25,28H,11H2,1-3H3,(H2,23,26)/t16-/m0/s1
InChIKeyFOPRNVCAALJELH-INIZCTEOSA-N
MW389.46 g/mol
LogP2.61
Rot. Bonds2

About 3-[(7S)-3-amino-7-(2,5-dimethylphenyl)-6,7-dihydro-1H-1,2,4-triazepin-5-yl]-4-hydroxy-1-methylquinolin-2-one

3-[(7S)-3-amino-7-(2,5-dimethylphenyl)-6,7-dihydro-1H-1,2,4-triazepin-5-yl]-4-hydroxy-1-methylquinolin-2-one (PubChem CID 163141465) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-[(7S)-3-amino-7-(2,5-dimethylphenyl)-6,7-dihydro-1H-1,2,4-triazepin-5-yl]-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[(7S)-3-amino-7-(2,5-dimethylphenyl)-6,7-dihydro-1H-1,2,4-triazepin-5-yl]-4-hydroxy-1-methylquinolin-2-one
PubChem CID163141465
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name3-[(7S)-3-amino-7-(2,5-dimethylphenyl)-6,7-dihydro-1H-1,2,4-triazepin-5-yl]-4-hydroxy-1-methylquinolin-2-one
SMILESCc1ccc(C)c([C@@H]2CC(c3c(O)c4ccccc4n(C)c3=O)=NC(N)=NN2)c1
InChIInChI=1S/C22H23N5O2/c1-12-8-9-13(2)15(10-12)16-11-17(24-22(23)26-25-16)19-20(28)14-6-4-5-7-18(14)27(3)21(19)29/h4-10,16,25,28H,11H2,1-3H3,(H2,23,26)/t16-/m0/s1
InChIKeyFOPRNVCAALJELH-INIZCTEOSA-N
XLogP2.61
TPSA105.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-3-amino-7-(2,5-dimethylphenyl)-6,7-dihydro-1H-1,2,4-triazepin-5-yl]-4-hydroxy-1-methylquinolin-2-one?
The IUPAC name of 3-[(7S)-3-amino-7-(2,5-dimethylphenyl)-6,7-dihydro-1H-1,2,4-triazepin-5-yl]-4-hydroxy-1-methylquinolin-2-one (CID 163141465) is 3-[(7S)-3-amino-7-(2,5-dimethylphenyl)-6,7-dihydro-1H-1,2,4-triazepin-5-yl]-4-hydroxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-[(7S)-3-amino-7-(2,5-dimethylphenyl)-6,7-dihydro-1H-1,2,4-triazepin-5-yl]-4-hydroxy-1-methylquinolin-2-one?
The canonical SMILES for 3-[(7S)-3-amino-7-(2,5-dimethylphenyl)-6,7-dihydro-1H-1,2,4-triazepin-5-yl]-4-hydroxy-1-methylquinolin-2-one is Cc1ccc(C)c([C@@H]2CC(c3c(O)c4ccccc4n(C)c3=O)=NC(N)=NN2)c1.
What is the InChIKey of 3-[(7S)-3-amino-7-(2,5-dimethylphenyl)-6,7-dihydro-1H-1,2,4-triazepin-5-yl]-4-hydroxy-1-methylquinolin-2-one?
The InChIKey is FOPRNVCAALJELH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-12-8-9-13(2)15(10-12)16-11-17(24-22(23)26-25-16)19-20(28)14-6-4-5-7-18(14)27(3)21(19)29/h4-10,16,25,28H,11H2,1-3H3,(H2,23,26)/t16-/m0/s1.
What are the key properties of 3-[(7S)-3-amino-7-(2,5-dimethylphenyl)-6,7-dihydro-1H-1,2,4-triazepin-5-yl]-4-hydroxy-1-methylquinolin-2-one?
3-[(7S)-3-amino-7-(2,5-dimethylphenyl)-6,7-dihydro-1H-1,2,4-triazepin-5-yl]-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 389.46 g/mol, XLogP of 2.61, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-3-amino-7-(2,5-dimethylphenyl)-6,7-dihydro-1H-1,2,4-triazepin-5-yl]-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 163141465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).