(4R)-4-methyl-6-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C18H22N4O — CID 121271701

IUPAC(4R)-4-methyl-6-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3nn(C)c4c3CCCC4)c2N1
InChIInChI=1S/C18H22N4O/c1-11-10-16(23)20-14-8-5-7-13(18(14)19-11)17-12-6-3-4-9-15(12)22(2)21-17/h5,7-8,11,19H,3-4,6,9-10H2,1-2H3,(H,20,23)/t11-/m1/s1
InChIKeyRFZHZRPPFOOZNP-LLVKDONJSA-N
MW310.40 g/mol
LogP3.11
Rot. Bonds1

About (4R)-4-methyl-6-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-4-methyl-6-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121271701) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is (4R)-4-methyl-6-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-6-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121271701
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name(4R)-4-methyl-6-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3nn(C)c4c3CCCC4)c2N1
InChIInChI=1S/C18H22N4O/c1-11-10-16(23)20-14-8-5-7-13(18(14)19-11)17-12-6-3-4-9-15(12)22(2)21-17/h5,7-8,11,19H,3-4,6,9-10H2,1-2H3,(H,20,23)/t11-/m1/s1
InChIKeyRFZHZRPPFOOZNP-LLVKDONJSA-N
XLogP3.11
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.11
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-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-4-methyl-6-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121271701) is (4R)-4-methyl-6-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-4-methyl-6-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-4-methyl-6-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2cccc(-c3nn(C)c4c3CCCC4)c2N1.
What is the InChIKey of (4R)-4-methyl-6-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is RFZHZRPPFOOZNP-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22N4O/c1-11-10-16(23)20-14-8-5-7-13(18(14)19-11)17-12-6-3-4-9-15(12)22(2)21-17/h5,7-8,11,19H,3-4,6,9-10H2,1-2H3,(H,20,23)/t11-/m1/s1.
What are the key properties of (4R)-4-methyl-6-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-4-methyl-6-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 310.40 g/mol, XLogP of 3.11, 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-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121271701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).