(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C18H20N2O2 — CID 121271857

IUPAC(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCC(Oc1ccc2c(c1)N[C@H](C)CC(=O)N2)c1ccccc1
InChIInChI=1S/C18H20N2O2/c1-12-10-18(21)20-16-9-8-15(11-17(16)19-12)22-13(2)14-6-4-3-5-7-14/h3-9,11-13,19H,10H2,1-2H3,(H,20,21)/t12-,13?/m1/s1
InChIKeyORPRVEZBBPKRRY-PZORYLMUSA-N
MW296.37 g/mol
LogP3.97
Rot. Bonds3

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

(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121271857) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121271857
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCC(Oc1ccc2c(c1)N[C@H](C)CC(=O)N2)c1ccccc1
InChIInChI=1S/C18H20N2O2/c1-12-10-18(21)20-16-9-8-15(11-17(16)19-12)22-13(2)14-6-4-3-5-7-14/h3-9,11-13,19H,10H2,1-2H3,(H,20,21)/t12-,13?/m1/s1
InChIKeyORPRVEZBBPKRRY-PZORYLMUSA-N
XLogP3.97
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121271857) is (4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is CC(Oc1ccc2c(c1)N[C@H](C)CC(=O)N2)c1ccccc1.
What is the InChIKey of (4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is ORPRVEZBBPKRRY-PZORYLMUSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-12-10-18(21)20-16-9-8-15(11-17(16)19-12)22-13(2)14-6-4-3-5-7-14/h3-9,11-13,19H,10H2,1-2H3,(H,20,21)/t12-,13?/m1/s1.
What are the key properties of (4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 296.37 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121271857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).