(4R)-4-methyl-6-(2-methylindazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C18H18N4O — CID 121277893

IUPAC(4R)-4-methyl-6-(2-methylindazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cccc4nn(C)cc34)c2N1
InChIInChI=1S/C18H18N4O/c1-11-9-17(23)20-16-8-4-6-13(18(16)19-11)12-5-3-7-15-14(12)10-22(2)21-15/h3-8,10-11,19H,9H2,1-2H3,(H,20,23)/t11-/m1/s1
InChIKeyMRNCERDDJDJXGE-LLVKDONJSA-N
MW306.37 g/mol
LogP3.38
Rot. Bonds1

About (4R)-4-methyl-6-(2-methylindazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-4-methyl-6-(2-methylindazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121277893) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is (4R)-4-methyl-6-(2-methylindazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-6-(2-methylindazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121277893
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name(4R)-4-methyl-6-(2-methylindazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cccc4nn(C)cc34)c2N1
InChIInChI=1S/C18H18N4O/c1-11-9-17(23)20-16-8-4-6-13(18(16)19-11)12-5-3-7-15-14(12)10-22(2)21-15/h3-8,10-11,19H,9H2,1-2H3,(H,20,23)/t11-/m1/s1
InChIKeyMRNCERDDJDJXGE-LLVKDONJSA-N
XLogP3.38
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-6-(2-methylindazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-4-methyl-6-(2-methylindazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121277893) is (4R)-4-methyl-6-(2-methylindazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-4-methyl-6-(2-methylindazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-4-methyl-6-(2-methylindazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2cccc(-c3cccc4nn(C)cc34)c2N1.
What is the InChIKey of (4R)-4-methyl-6-(2-methylindazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is MRNCERDDJDJXGE-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18N4O/c1-11-9-17(23)20-16-8-4-6-13(18(16)19-11)12-5-3-7-15-14(12)10-22(2)21-15/h3-8,10-11,19H,9H2,1-2H3,(H,20,23)/t11-/m1/s1.
What are the key properties of (4R)-4-methyl-6-(2-methylindazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-4-methyl-6-(2-methylindazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 306.37 g/mol, XLogP of 3.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-6-(2-methylindazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121277893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).