(6R)-1-[(4-methoxyphenyl)methyl]-2,5,6-trimethyl-5,6-dihydro-2H-1,4-diazepin-7-one

C16H22N2O2 — CID 90069388

IUPAC(6R)-1-[(4-methoxyphenyl)methyl]-2,5,6-trimethyl-5,6-dihydro-2H-1,4-diazepin-7-one
SMILESCOc1ccc(CN2C(=O)[C@H](C)C(C)N=CC2C)cc1
InChIInChI=1S/C16H22N2O2/c1-11-9-17-13(3)12(2)16(19)18(11)10-14-5-7-15(20-4)8-6-14/h5-9,11-13H,10H2,1-4H3/t11?,12-,13?/m1/s1
InChIKeyCLHKBYNRTYXMOW-OTTFEQOBSA-N
MW274.36 g/mol
LogP2.52
Rot. Bonds3

About (6R)-1-[(4-methoxyphenyl)methyl]-2,5,6-trimethyl-5,6-dihydro-2H-1,4-diazepin-7-one

(6R)-1-[(4-methoxyphenyl)methyl]-2,5,6-trimethyl-5,6-dihydro-2H-1,4-diazepin-7-one (PubChem CID 90069388) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (6R)-1-[(4-methoxyphenyl)methyl]-2,5,6-trimethyl-5,6-dihydro-2H-1,4-diazepin-7-one.

Molecular Properties

Compound Name(6R)-1-[(4-methoxyphenyl)methyl]-2,5,6-trimethyl-5,6-dihydro-2H-1,4-diazepin-7-one
PubChem CID90069388
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(6R)-1-[(4-methoxyphenyl)methyl]-2,5,6-trimethyl-5,6-dihydro-2H-1,4-diazepin-7-one
SMILESCOc1ccc(CN2C(=O)[C@H](C)C(C)N=CC2C)cc1
InChIInChI=1S/C16H22N2O2/c1-11-9-17-13(3)12(2)16(19)18(11)10-14-5-7-15(20-4)8-6-14/h5-9,11-13H,10H2,1-4H3/t11?,12-,13?/m1/s1
InChIKeyCLHKBYNRTYXMOW-OTTFEQOBSA-N
XLogP2.52
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-[(4-methoxyphenyl)methyl]-2,5,6-trimethyl-5,6-dihydro-2H-1,4-diazepin-7-one?
The IUPAC name of (6R)-1-[(4-methoxyphenyl)methyl]-2,5,6-trimethyl-5,6-dihydro-2H-1,4-diazepin-7-one (CID 90069388) is (6R)-1-[(4-methoxyphenyl)methyl]-2,5,6-trimethyl-5,6-dihydro-2H-1,4-diazepin-7-one.
What is the SMILES notation for (6R)-1-[(4-methoxyphenyl)methyl]-2,5,6-trimethyl-5,6-dihydro-2H-1,4-diazepin-7-one?
The canonical SMILES for (6R)-1-[(4-methoxyphenyl)methyl]-2,5,6-trimethyl-5,6-dihydro-2H-1,4-diazepin-7-one is COc1ccc(CN2C(=O)[C@H](C)C(C)N=CC2C)cc1.
What is the InChIKey of (6R)-1-[(4-methoxyphenyl)methyl]-2,5,6-trimethyl-5,6-dihydro-2H-1,4-diazepin-7-one?
The InChIKey is CLHKBYNRTYXMOW-OTTFEQOBSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11-9-17-13(3)12(2)16(19)18(11)10-14-5-7-15(20-4)8-6-14/h5-9,11-13H,10H2,1-4H3/t11?,12-,13?/m1/s1.
What are the key properties of (6R)-1-[(4-methoxyphenyl)methyl]-2,5,6-trimethyl-5,6-dihydro-2H-1,4-diazepin-7-one?
(6R)-1-[(4-methoxyphenyl)methyl]-2,5,6-trimethyl-5,6-dihydro-2H-1,4-diazepin-7-one has a molecular weight of 274.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[(4-methoxyphenyl)methyl]-2,5,6-trimethyl-5,6-dihydro-2H-1,4-diazepin-7-one is sourced from PubChem (CID 90069388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).