3-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoic acid;hydrochloride

C30H31ClN2O3 — CID 66549958

IUPAC3-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoic acid;hydrochloride
SMILESC[C@@H](NCC1CN(c2cccc(CCC(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl
InChIInChI=1S/C30H30N2O3.ClH/c1-21(26-13-7-10-23-9-2-3-12-27(23)26)31-19-25-20-32(28-14-4-5-15-29(28)35-25)24-11-6-8-22(18-24)16-17-30(33)34;/h2-15,18,21,25,31H,16-17,19-20H2,1H3,(H,33,34);1H/t21-,25?;/m1./s1
InChIKeyRQZRRIFFNQWHJS-IXBUXBJUSA-N
MW503.04 g/mol
LogP6.53
Rot. Bonds8

About 3-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoic acid;hydrochloride

3-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 66549958) has the molecular formula C30H31ClN2O3 and a molecular weight of 503.04 g/mol. Its IUPAC name is 3-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoic acid;hydrochloride
PubChem CID66549958
Molecular FormulaC30H31ClN2O3
Molecular Weight503.04 g/mol
Exact Mass502.20
IUPAC Name3-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoic acid;hydrochloride
SMILESC[C@@H](NCC1CN(c2cccc(CCC(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl
InChIInChI=1S/C30H30N2O3.ClH/c1-21(26-13-7-10-23-9-2-3-12-27(23)26)31-19-25-20-32(28-14-4-5-15-29(28)35-25)24-11-6-8-22(18-24)16-17-30(33)34;/h2-15,18,21,25,31H,16-17,19-20H2,1H3,(H,33,34);1H/t21-,25?;/m1./s1
InChIKeyRQZRRIFFNQWHJS-IXBUXBJUSA-N
XLogP6.53
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.04
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoic acid;hydrochloride 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 3-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoic acid;hydrochloride (CID 66549958) is 3-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoic acid;hydrochloride is C[C@@H](NCC1CN(c2cccc(CCC(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl.
What is the InChIKey of 3-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is RQZRRIFFNQWHJS-IXBUXBJUSA-N. The full InChI is InChI=1S/C30H30N2O3.ClH/c1-21(26-13-7-10-23-9-2-3-12-27(23)26)31-19-25-20-32(28-14-4-5-15-29(28)35-25)24-11-6-8-22(18-24)16-17-30(33)34;/h2-15,18,21,25,31H,16-17,19-20H2,1H3,(H,33,34);1H/t21-,25?;/m1./s1.
What are the key properties of 3-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoic acid;hydrochloride?
3-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 503.04 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 66549958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).