8-[[(2-chloro-6-fluorophenyl)methylamino]methyl]-7-hydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride

C21H20Cl2FNO3 — CID 44667531

IUPAC8-[[(2-chloro-6-fluorophenyl)methylamino]methyl]-7-hydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride
SMILESCc1c(O)c(CNCc2c(F)cccc2Cl)cc2c3c(c(=O)oc12)CCC3.Cl
InChIInChI=1S/C21H19ClFNO3.ClH/c1-11-19(25)12(9-24-10-16-17(22)6-3-7-18(16)23)8-15-13-4-2-5-14(13)21(26)27-20(11)15;/h3,6-8,24-25H,2,4-5,9-10H2,1H3;1H
InChIKeyQLLZMWUSASYLMR-UHFFFAOYSA-N
MW424.30 g/mol
LogP4.80
Rot. Bonds4

About 8-[[(2-chloro-6-fluorophenyl)methylamino]methyl]-7-hydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride

8-[[(2-chloro-6-fluorophenyl)methylamino]methyl]-7-hydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride (PubChem CID 44667531) has the molecular formula C21H20Cl2FNO3 and a molecular weight of 424.30 g/mol. Its IUPAC name is 8-[[(2-chloro-6-fluorophenyl)methylamino]methyl]-7-hydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride.

Molecular Properties

Compound Name8-[[(2-chloro-6-fluorophenyl)methylamino]methyl]-7-hydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride
PubChem CID44667531
Molecular FormulaC21H20Cl2FNO3
Molecular Weight424.30 g/mol
Exact Mass423.08
IUPAC Name8-[[(2-chloro-6-fluorophenyl)methylamino]methyl]-7-hydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride
SMILESCc1c(O)c(CNCc2c(F)cccc2Cl)cc2c3c(c(=O)oc12)CCC3.Cl
InChIInChI=1S/C21H19ClFNO3.ClH/c1-11-19(25)12(9-24-10-16-17(22)6-3-7-18(16)23)8-15-13-4-2-5-14(13)21(26)27-20(11)15;/h3,6-8,24-25H,2,4-5,9-10H2,1H3;1H
InChIKeyQLLZMWUSASYLMR-UHFFFAOYSA-N
XLogP4.80
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

9-[(2-chloro-6-fluorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 3777908
6-methyl-7-[(2,3,6-trichlorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 7672809
N-[(2-chloro-6-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 834224
N-[(2-chloro-6-fluorophenyl)methyl]-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine
CID 61207961
2-chloro-3-[(2,6-difluorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2210666
3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1307087
3-[[(2-chloro-6-fluorophenyl)methylamino]methyl]benzamide
CID 43426770
N-[(2-chloro-6-fluorophenyl)methyl]-1-cyclohexylmethanamine
CID 43215545
methyl 2-[7-hydroxy-4,8-dimethyl-2-oxo-6-[(pyridin-4-ylmethylamino)methyl]chromen-3-yl]acetate;hydrochloride
CID 52995310
3-[(2-chloro-6-fluorophenyl)methylamino]-N,4-dimethylbenzamide
CID 43432293
1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17294846
N-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carboxamide
CID 170504651

Frequently Asked Questions

What is the IUPAC name of 8-[[(2-chloro-6-fluorophenyl)methylamino]methyl]-7-hydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride?
The IUPAC name of 8-[[(2-chloro-6-fluorophenyl)methylamino]methyl]-7-hydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride (CID 44667531) is 8-[[(2-chloro-6-fluorophenyl)methylamino]methyl]-7-hydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride.
What is the SMILES notation for 8-[[(2-chloro-6-fluorophenyl)methylamino]methyl]-7-hydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride?
The canonical SMILES for 8-[[(2-chloro-6-fluorophenyl)methylamino]methyl]-7-hydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride is Cc1c(O)c(CNCc2c(F)cccc2Cl)cc2c3c(c(=O)oc12)CCC3.Cl.
What is the InChIKey of 8-[[(2-chloro-6-fluorophenyl)methylamino]methyl]-7-hydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride?
The InChIKey is QLLZMWUSASYLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO3.ClH/c1-11-19(25)12(9-24-10-16-17(22)6-3-7-18(16)23)8-15-13-4-2-5-14(13)21(26)27-20(11)15;/h3,6-8,24-25H,2,4-5,9-10H2,1H3;1H.
What are the key properties of 8-[[(2-chloro-6-fluorophenyl)methylamino]methyl]-7-hydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride?
8-[[(2-chloro-6-fluorophenyl)methylamino]methyl]-7-hydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride has a molecular weight of 424.30 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2-chloro-6-fluorophenyl)methylamino]methyl]-7-hydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride is sourced from PubChem (CID 44667531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).