(2S)-1-[(E)-(7-bromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol

C15H23BrN4O2 — CID 135430593

IUPAC(2S)-1-[(E)-(7-bromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol
SMILESCC(C)(C)NC[C@H](O)CO/N=C1\CCNc2nc(Br)ccc21
InChIInChI=1S/C15H23BrN4O2/c1-15(2,3)18-8-10(21)9-22-20-12-6-7-17-14-11(12)4-5-13(16)19-14/h4-5,10,18,21H,6-9H2,1-3H3,(H,17,19)/b20-12+/t10-/m0/s1
InChIKeyGAOAGWQQQXDGQB-WBWSGGQMSA-N
MW371.28 g/mol
LogP2.13
Rot. Bonds5

About (2S)-1-[(E)-(7-bromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol

(2S)-1-[(E)-(7-bromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol (PubChem CID 135430593) has the molecular formula C15H23BrN4O2 and a molecular weight of 371.28 g/mol. Its IUPAC name is (2S)-1-[(E)-(7-bromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(E)-(7-bromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol
PubChem CID135430593
Molecular FormulaC15H23BrN4O2
Molecular Weight371.28 g/mol
Exact Mass370.10
IUPAC Name(2S)-1-[(E)-(7-bromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol
SMILESCC(C)(C)NC[C@H](O)CO/N=C1\CCNc2nc(Br)ccc21
InChIInChI=1S/C15H23BrN4O2/c1-15(2,3)18-8-10(21)9-22-20-12-6-7-17-14-11(12)4-5-13(16)19-14/h4-5,10,18,21H,6-9H2,1-3H3,(H,17,19)/b20-12+/t10-/m0/s1
InChIKeyGAOAGWQQQXDGQB-WBWSGGQMSA-N
XLogP2.13
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-1-[(E)-(7-bromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol 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 (2S)-1-[(E)-(7-bromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol?
The IUPAC name of (2S)-1-[(E)-(7-bromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol (CID 135430593) is (2S)-1-[(E)-(7-bromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[(E)-(7-bromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[(E)-(7-bromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol is CC(C)(C)NC[C@H](O)CO/N=C1\CCNc2nc(Br)ccc21.
What is the InChIKey of (2S)-1-[(E)-(7-bromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol?
The InChIKey is GAOAGWQQQXDGQB-WBWSGGQMSA-N. The full InChI is InChI=1S/C15H23BrN4O2/c1-15(2,3)18-8-10(21)9-22-20-12-6-7-17-14-11(12)4-5-13(16)19-14/h4-5,10,18,21H,6-9H2,1-3H3,(H,17,19)/b20-12+/t10-/m0/s1.
What are the key properties of (2S)-1-[(E)-(7-bromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol?
(2S)-1-[(E)-(7-bromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol has a molecular weight of 371.28 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-(7-bromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol is sourced from PubChem (CID 135430593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).