6-chloro-7-hydroxy-4-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]chromen-2-one

C17H20ClNO4 — CID 100664792

IUPAC6-chloro-7-hydroxy-4-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]chromen-2-one
SMILESCN(Cc1cc(=O)oc2cc(O)c(Cl)cc12)C[C@@H]1CCCCO1
InChIInChI=1S/C17H20ClNO4/c1-19(10-12-4-2-3-5-22-12)9-11-6-17(21)23-16-8-15(20)14(18)7-13(11)16/h6-8,12,20H,2-5,9-10H2,1H3/t12-/m0/s1
InChIKeyRZAIDZNHNCTXHE-LBPRGKRZSA-N
MW337.80 g/mol
LogP3.15
Rot. Bonds4

About 6-chloro-7-hydroxy-4-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]chromen-2-one

6-chloro-7-hydroxy-4-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]chromen-2-one (PubChem CID 100664792) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is 6-chloro-7-hydroxy-4-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-7-hydroxy-4-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]chromen-2-one
PubChem CID100664792
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Name6-chloro-7-hydroxy-4-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]chromen-2-one
SMILESCN(Cc1cc(=O)oc2cc(O)c(Cl)cc12)C[C@@H]1CCCCO1
InChIInChI=1S/C17H20ClNO4/c1-19(10-12-4-2-3-5-22-12)9-11-6-17(21)23-16-8-15(20)14(18)7-13(11)16/h6-8,12,20H,2-5,9-10H2,1H3/t12-/m0/s1
InChIKeyRZAIDZNHNCTXHE-LBPRGKRZSA-N
XLogP3.15
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 77096960
4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
CID 109397687
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium
CID 9264316
4-methyl-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 82978354
4-chloro-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 61430964
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 86911707
N-ethyl-2-(7-methyl-2-oxochromen-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 95188615
6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9434013
N-methyl-N-[[4-methyl-5-(methylaminomethyl)furan-2-yl]methyl]-1-(oxan-2-yl)methanamine
CID 62429064
2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 107119393
2-[[methyl(oxan-2-ylmethyl)amino]methyl]aniline
CID 43591938
6-chloro-4-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-7-methylchromen-2-one
CID 55839358

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-hydroxy-4-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]chromen-2-one?
The IUPAC name of 6-chloro-7-hydroxy-4-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]chromen-2-one (CID 100664792) is 6-chloro-7-hydroxy-4-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]chromen-2-one.
What is the SMILES notation for 6-chloro-7-hydroxy-4-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]chromen-2-one?
The canonical SMILES for 6-chloro-7-hydroxy-4-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]chromen-2-one is CN(Cc1cc(=O)oc2cc(O)c(Cl)cc12)C[C@@H]1CCCCO1.
What is the InChIKey of 6-chloro-7-hydroxy-4-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]chromen-2-one?
The InChIKey is RZAIDZNHNCTXHE-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20ClNO4/c1-19(10-12-4-2-3-5-22-12)9-11-6-17(21)23-16-8-15(20)14(18)7-13(11)16/h6-8,12,20H,2-5,9-10H2,1H3/t12-/m0/s1.
What are the key properties of 6-chloro-7-hydroxy-4-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]chromen-2-one?
6-chloro-7-hydroxy-4-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]chromen-2-one has a molecular weight of 337.80 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-hydroxy-4-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]chromen-2-one is sourced from PubChem (CID 100664792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).