3-[6-chloro-7-[(1R)-1-pyridin-2-ylethoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-ol

C18H21ClN2O3 — CID 135143288

IUPAC3-[6-chloro-7-[(1R)-1-pyridin-2-ylethoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-ol
SMILESC[C@@H](Oc1cc2c(cc1Cl)N(CCCO)CCO2)c1ccccn1
InChIInChI=1S/C18H21ClN2O3/c1-13(15-5-2-3-6-20-15)24-17-12-18-16(11-14(17)19)21(7-4-9-22)8-10-23-18/h2-3,5-6,11-13,22H,4,7-10H2,1H3/t13-/m1/s1
InChIKeyKVBHEODUBWNQAG-CYBMUJFWSA-N
MW348.83 g/mol
LogP3.46
Rot. Bonds6

About 3-[6-chloro-7-[(1R)-1-pyridin-2-ylethoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-ol

3-[6-chloro-7-[(1R)-1-pyridin-2-ylethoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-ol (PubChem CID 135143288) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is 3-[6-chloro-7-[(1R)-1-pyridin-2-ylethoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[6-chloro-7-[(1R)-1-pyridin-2-ylethoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-ol
PubChem CID135143288
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name3-[6-chloro-7-[(1R)-1-pyridin-2-ylethoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-ol
SMILESC[C@@H](Oc1cc2c(cc1Cl)N(CCCO)CCO2)c1ccccn1
InChIInChI=1S/C18H21ClN2O3/c1-13(15-5-2-3-6-20-15)24-17-12-18-16(11-14(17)19)21(7-4-9-22)8-10-23-18/h2-3,5-6,11-13,22H,4,7-10H2,1H3/t13-/m1/s1
InChIKeyKVBHEODUBWNQAG-CYBMUJFWSA-N
XLogP3.46
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[5-Chloranyl-2-Oxidanylidene-6-[(1~{r})-1-Pyridin-2-Ylethoxy]-1,3-Benzoxazol-3-Yl]propanoic Acid
CID 118174714
3-[5-Chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid
CID 118174612
2-Amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid
CID 91810763
3-[5-Chloro-2-oxo-6-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid
CID 91810764
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-[(1S)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid
CID 122651968
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid
CID 122651971
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[6-chloro-3-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1,4-benzoxazin-4-yl]propanoic acid
CID 137637142
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1R)-1-(5-chloro-2-pyridinyl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
CID 137642680
3-[5-chloro-6-[(1R)-1-(5-fluoro-2-pyridinyl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
CID 118174643
3-[5-Chloro-6-[1-(5-fluoro-2-pyridinyl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
CID 118174644
3-[5-chloro-6-[(1R)-1-(5-chloro-2-pyridinyl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
CID 118174663
3-[5-chloro-2-oxo-6-[(1S)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid
CID 118174682

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-7-[(1R)-1-pyridin-2-ylethoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-ol?
The IUPAC name of 3-[6-chloro-7-[(1R)-1-pyridin-2-ylethoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-ol (CID 135143288) is 3-[6-chloro-7-[(1R)-1-pyridin-2-ylethoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-ol.
What is the SMILES notation for 3-[6-chloro-7-[(1R)-1-pyridin-2-ylethoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-ol?
The canonical SMILES for 3-[6-chloro-7-[(1R)-1-pyridin-2-ylethoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-ol is C[C@@H](Oc1cc2c(cc1Cl)N(CCCO)CCO2)c1ccccn1.
What is the InChIKey of 3-[6-chloro-7-[(1R)-1-pyridin-2-ylethoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-ol?
The InChIKey is KVBHEODUBWNQAG-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-13(15-5-2-3-6-20-15)24-17-12-18-16(11-14(17)19)21(7-4-9-22)8-10-23-18/h2-3,5-6,11-13,22H,4,7-10H2,1H3/t13-/m1/s1.
What are the key properties of 3-[6-chloro-7-[(1R)-1-pyridin-2-ylethoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-ol?
3-[6-chloro-7-[(1R)-1-pyridin-2-ylethoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-ol has a molecular weight of 348.83 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-7-[(1R)-1-pyridin-2-ylethoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-ol is sourced from PubChem (CID 135143288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).