[6-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-3-pyridinyl]methanediol

C16H18N2O4 — CID 163481006

IUPAC[6-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-3-pyridinyl]methanediol
SMILESCN1C[C@@H](COc2ccc(C(O)O)cn2)Oc2ccccc21
InChIInChI=1S/C16H18N2O4/c1-18-9-12(22-14-5-3-2-4-13(14)18)10-21-15-7-6-11(8-17-15)16(19)20/h2-8,12,16,19-20H,9-10H2,1H3/t12-/m0/s1
InChIKeyCENDLTDKNJJSHG-LBPRGKRZSA-N
MW302.33 g/mol
LogP1.34
Rot. Bonds4

About [6-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-3-pyridinyl]methanediol

[6-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-3-pyridinyl]methanediol (PubChem CID 163481006) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is [6-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-3-pyridinyl]methanediol.

Molecular Properties

Compound Name[6-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-3-pyridinyl]methanediol
PubChem CID163481006
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name[6-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-3-pyridinyl]methanediol
SMILESCN1C[C@@H](COc2ccc(C(O)O)cn2)Oc2ccccc21
InChIInChI=1S/C16H18N2O4/c1-18-9-12(22-14-5-3-2-4-13(14)18)10-21-15-7-6-11(8-17-15)16(19)20/h2-8,12,16,19-20H,9-10H2,1H3/t12-/m0/s1
InChIKeyCENDLTDKNJJSHG-LBPRGKRZSA-N
XLogP1.34
TPSA75.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2R)-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 58740927
2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl chloride
CID 86609831
(Z)-2-ethoxy-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]prop-2-enal
CID 89293005
2-[4-chloro-3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-hydroxyacetic acid
CID 68898906
2-[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetic acid
CID 10139183
2-[4-methyl-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 67313260
2-[(1-methylpiperidin-4-yl)methoxy]-5-propan-2-ylpyridine
CID 129028091
[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2,3-dihydroindol-4-yl] acetate
CID 66869893
2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 54764677
2-[5-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-methylpropanoic acid
CID 66782288
2-[2-chloro-5-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 11488801
2-[2-methyl-1-[3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
CID 10227894

Frequently Asked Questions

What is the IUPAC name of [6-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-3-pyridinyl]methanediol?
The IUPAC name of [6-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-3-pyridinyl]methanediol (CID 163481006) is [6-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-3-pyridinyl]methanediol.
What is the SMILES notation for [6-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-3-pyridinyl]methanediol?
The canonical SMILES for [6-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-3-pyridinyl]methanediol is CN1C[C@@H](COc2ccc(C(O)O)cn2)Oc2ccccc21.
What is the InChIKey of [6-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-3-pyridinyl]methanediol?
The InChIKey is CENDLTDKNJJSHG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-18-9-12(22-14-5-3-2-4-13(14)18)10-21-15-7-6-11(8-17-15)16(19)20/h2-8,12,16,19-20H,9-10H2,1H3/t12-/m0/s1.
What are the key properties of [6-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-3-pyridinyl]methanediol?
[6-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-3-pyridinyl]methanediol has a molecular weight of 302.33 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-3-pyridinyl]methanediol is sourced from PubChem (CID 163481006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).