6-chloro-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]amino]chromen-2-one

C22H19ClF2N2O4 — CID 11612098

IUPAC6-chloro-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]amino]chromen-2-one
SMILESO=c1cc(NC2CCN(Cc3ccc4c(c3)OC(F)(F)O4)CC2)c2cc(Cl)ccc2o1
InChIInChI=1S/C22H19ClF2N2O4/c23-14-2-4-18-16(10-14)17(11-21(28)29-18)26-15-5-7-27(8-6-15)12-13-1-3-19-20(9-13)31-22(24,25)30-19/h1-4,9-11,15,26H,5-8,12H2
InChIKeyKSHGPOSCFJFCQM-UHFFFAOYSA-N
MW448.85 g/mol
LogP4.84
Rot. Bonds4

About 6-chloro-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]amino]chromen-2-one

6-chloro-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]amino]chromen-2-one (PubChem CID 11612098) has the molecular formula C22H19ClF2N2O4 and a molecular weight of 448.85 g/mol. Its IUPAC name is 6-chloro-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]amino]chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]amino]chromen-2-one
PubChem CID11612098
Molecular FormulaC22H19ClF2N2O4
Molecular Weight448.85 g/mol
Exact Mass448.10
IUPAC Name6-chloro-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]amino]chromen-2-one
SMILESO=c1cc(NC2CCN(Cc3ccc4c(c3)OC(F)(F)O4)CC2)c2cc(Cl)ccc2o1
InChIInChI=1S/C22H19ClF2N2O4/c23-14-2-4-18-16(10-14)17(11-21(28)29-18)26-15-5-7-27(8-6-15)12-13-1-3-19-20(9-13)31-22(24,25)30-19/h1-4,9-11,15,26H,5-8,12H2
InChIKeyKSHGPOSCFJFCQM-UHFFFAOYSA-N
XLogP4.84
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.85
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-[[1-[(3,4-dihydroxyphenyl)methyl]piperidin-4-yl]amino]chromen-2-one
CID 87096405
6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one
CID 10003619
6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azepan-4-yl]amino]chromen-2-one
CID 142842590
6-chloro-4-[[1-(3-phenylpropyl)piperidin-4-yl]amino]chromen-2-one
CID 11837127
6-chloro-4-[[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]amino]chromen-2-one
CID 20817842
2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid
CID 167751876
6-methoxy-4-[[1-[(7-methylnaphthalen-2-yl)methyl]piperidin-4-yl]amino]chromen-2-one;2,2,2-trifluoroacetic acid
CID 22348178
1-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 70737453
N-(4-chloro-1,2-oxazol-3-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide
CID 46234936
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(1H-imidazol-5-ylmethyl)quinolin-2-one
CID 22348162
4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]amino]-6-methoxychromen-2-one
CID 10249946
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carbonitrile
CID 20817762

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]amino]chromen-2-one?
The IUPAC name of 6-chloro-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]amino]chromen-2-one (CID 11612098) is 6-chloro-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]amino]chromen-2-one.
What is the SMILES notation for 6-chloro-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]amino]chromen-2-one?
The canonical SMILES for 6-chloro-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]amino]chromen-2-one is O=c1cc(NC2CCN(Cc3ccc4c(c3)OC(F)(F)O4)CC2)c2cc(Cl)ccc2o1.
What is the InChIKey of 6-chloro-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]amino]chromen-2-one?
The InChIKey is KSHGPOSCFJFCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N2O4/c23-14-2-4-18-16(10-14)17(11-21(28)29-18)26-15-5-7-27(8-6-15)12-13-1-3-19-20(9-13)31-22(24,25)30-19/h1-4,9-11,15,26H,5-8,12H2.
What are the key properties of 6-chloro-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]amino]chromen-2-one?
6-chloro-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]amino]chromen-2-one has a molecular weight of 448.85 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]amino]chromen-2-one is sourced from PubChem (CID 11612098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).