2-[(2R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetic acid

C24H24N2O3 — CID 170266863

IUPAC2-[(2R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetic acid
SMILESCN1C[C@@H](c2cccc(-c3cccc(CN)c3)c2)Oc2c(CC(=O)O)cccc21
InChIInChI=1S/C24H24N2O3/c1-26-15-22(29-24-20(13-23(27)28)9-4-10-21(24)26)19-8-3-7-18(12-19)17-6-2-5-16(11-17)14-25/h2-12,22H,13-15,25H2,1H3,(H,27,28)/t22-/m0/s1
InChIKeyPGVVSZNKQDGTNW-QFIPXVFZSA-N
MW388.47 g/mol
LogP4.01
Rot. Bonds5

About 2-[(2R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetic acid

2-[(2R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetic acid (PubChem CID 170266863) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[(2R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetic acid
PubChem CID170266863
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name2-[(2R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetic acid
SMILESCN1C[C@@H](c2cccc(-c3cccc(CN)c3)c2)Oc2c(CC(=O)O)cccc21
InChIInChI=1S/C24H24N2O3/c1-26-15-22(29-24-20(13-23(27)28)9-4-10-21(24)26)19-8-3-7-18(12-19)17-6-2-5-16(11-17)14-25/h2-12,22H,13-15,25H2,1H3,(H,27,28)/t22-/m0/s1
InChIKeyPGVVSZNKQDGTNW-QFIPXVFZSA-N
XLogP4.01
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetic acid?
The IUPAC name of 2-[(2R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetic acid (CID 170266863) is 2-[(2R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetic acid?
The canonical SMILES for 2-[(2R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetic acid is CN1C[C@@H](c2cccc(-c3cccc(CN)c3)c2)Oc2c(CC(=O)O)cccc21.
What is the InChIKey of 2-[(2R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetic acid?
The InChIKey is PGVVSZNKQDGTNW-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-26-15-22(29-24-20(13-23(27)28)9-4-10-21(24)26)19-8-3-7-18(12-19)17-6-2-5-16(11-17)14-25/h2-12,22H,13-15,25H2,1H3,(H,27,28)/t22-/m0/s1.
What are the key properties of 2-[(2R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetic acid?
2-[(2R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetic acid has a molecular weight of 388.47 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetic acid is sourced from PubChem (CID 170266863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).