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

C23H22N2O2 — CID 121278062

IUPAC(4R)-4-methyl-6-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cccc(OCc4ccccc4)c3)c2N1
InChIInChI=1S/C23H22N2O2/c1-16-13-22(26)25-21-12-6-11-20(23(21)24-16)18-9-5-10-19(14-18)27-15-17-7-3-2-4-8-17/h2-12,14,16,24H,13,15H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyXKIQUMIGIBMUJB-MRXNPFEDSA-N
MW358.44 g/mol
LogP5.08
Rot. Bonds4

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

(4R)-4-methyl-6-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121278062) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is (4R)-4-methyl-6-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-6-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121278062
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name(4R)-4-methyl-6-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cccc(OCc4ccccc4)c3)c2N1
InChIInChI=1S/C23H22N2O2/c1-16-13-22(26)25-21-12-6-11-20(23(21)24-16)18-9-5-10-19(14-18)27-15-17-7-3-2-4-8-17/h2-12,14,16,24H,13,15H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyXKIQUMIGIBMUJB-MRXNPFEDSA-N
XLogP5.08
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-6-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-4-methyl-6-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121278062) is (4R)-4-methyl-6-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-4-methyl-6-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-4-methyl-6-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2cccc(-c3cccc(OCc4ccccc4)c3)c2N1.
What is the InChIKey of (4R)-4-methyl-6-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is XKIQUMIGIBMUJB-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-16-13-22(26)25-21-12-6-11-20(23(21)24-16)18-9-5-10-19(14-18)27-15-17-7-3-2-4-8-17/h2-12,14,16,24H,13,15H2,1H3,(H,25,26)/t16-/m1/s1.
What are the key properties of (4R)-4-methyl-6-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-4-methyl-6-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 358.44 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-6-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121278062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).