(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methoxyphenyl)-3,6-dihydrooxazine

C23H27NO4 — CID 134839174

IUPAC(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methoxyphenyl)-3,6-dihydrooxazine
SMILESCOc1ccc(C2=CCON(Cc3ccccc3)[C@H]2[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C23H27NO4/c1-23(2)26-16-21(28-23)22-20(18-9-11-19(25-3)12-10-18)13-14-27-24(22)15-17-7-5-4-6-8-17/h4-13,21-22H,14-16H2,1-3H3/t21-,22-/m1/s1
InChIKeyRKYJKNYCXZNICU-FGZHOGPDSA-N
MW381.47 g/mol
LogP4.05
Rot. Bonds5

About (3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methoxyphenyl)-3,6-dihydrooxazine

(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methoxyphenyl)-3,6-dihydrooxazine (PubChem CID 134839174) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methoxyphenyl)-3,6-dihydrooxazine.

Molecular Properties

Compound Name(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methoxyphenyl)-3,6-dihydrooxazine
PubChem CID134839174
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methoxyphenyl)-3,6-dihydrooxazine
SMILESCOc1ccc(C2=CCON(Cc3ccccc3)[C@H]2[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C23H27NO4/c1-23(2)26-16-21(28-23)22-20(18-9-11-19(25-3)12-10-18)13-14-27-24(22)15-17-7-5-4-6-8-17/h4-13,21-22H,14-16H2,1-3H3/t21-,22-/m1/s1
InChIKeyRKYJKNYCXZNICU-FGZHOGPDSA-N
XLogP4.05
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methoxyphenyl)-3,6-dihydrooxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methoxyphenyl)-3,6-dihydrooxazine?
The IUPAC name of (3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methoxyphenyl)-3,6-dihydrooxazine (CID 134839174) is (3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methoxyphenyl)-3,6-dihydrooxazine.
What is the SMILES notation for (3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methoxyphenyl)-3,6-dihydrooxazine?
The canonical SMILES for (3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methoxyphenyl)-3,6-dihydrooxazine is COc1ccc(C2=CCON(Cc3ccccc3)[C@H]2[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of (3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methoxyphenyl)-3,6-dihydrooxazine?
The InChIKey is RKYJKNYCXZNICU-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H27NO4/c1-23(2)26-16-21(28-23)22-20(18-9-11-19(25-3)12-10-18)13-14-27-24(22)15-17-7-5-4-6-8-17/h4-13,21-22H,14-16H2,1-3H3/t21-,22-/m1/s1.
What are the key properties of (3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methoxyphenyl)-3,6-dihydrooxazine?
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methoxyphenyl)-3,6-dihydrooxazine has a molecular weight of 381.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methoxyphenyl)-3,6-dihydrooxazine is sourced from PubChem (CID 134839174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).