(4R)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazinan-2-one

C24H30N2O2 — CID 42603113

IUPAC(4R)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazinan-2-one
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(C[C@@H]3CCOC(=O)N3)cc2)cc1
InChIInChI=1S/C24H30N2O2/c1-18-3-2-14-26(18)15-12-19-4-8-21(9-5-19)22-10-6-20(7-11-22)17-23-13-16-28-24(27)25-23/h4-11,18,23H,2-3,12-17H2,1H3,(H,25,27)/t18-,23+/m1/s1
InChIKeyZKSGCEULSPOAEP-JPYJTQIMSA-N
MW378.52 g/mol
LogP4.42
Rot. Bonds6

About (4R)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazinan-2-one

(4R)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazinan-2-one (PubChem CID 42603113) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (4R)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazinan-2-one
PubChem CID42603113
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name(4R)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazinan-2-one
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(C[C@@H]3CCOC(=O)N3)cc2)cc1
InChIInChI=1S/C24H30N2O2/c1-18-3-2-14-26(18)15-12-19-4-8-21(9-5-19)22-10-6-20(7-11-22)17-23-13-16-28-24(27)25-23/h4-11,18,23H,2-3,12-17H2,1H3,(H,25,27)/t18-,23+/m1/s1
InChIKeyZKSGCEULSPOAEP-JPYJTQIMSA-N
XLogP4.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazinan-2-one?
The IUPAC name of (4R)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazinan-2-one (CID 42603113) is (4R)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazinan-2-one is C[C@@H]1CCCN1CCc1ccc(-c2ccc(C[C@@H]3CCOC(=O)N3)cc2)cc1.
What is the InChIKey of (4R)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazinan-2-one?
The InChIKey is ZKSGCEULSPOAEP-JPYJTQIMSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-18-3-2-14-26(18)15-12-19-4-8-21(9-5-19)22-10-6-20(7-11-22)17-23-13-16-28-24(27)25-23/h4-11,18,23H,2-3,12-17H2,1H3,(H,25,27)/t18-,23+/m1/s1.
What are the key properties of (4R)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazinan-2-one?
(4R)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazinan-2-one has a molecular weight of 378.52 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 42603113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).