6-chloro-4-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-7-methylchromen-2-one

C21H22ClNO3 — CID 55839358

IUPAC6-chloro-4-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN(Cc3ccco3)C3CCCC3)c2cc1Cl
InChIInChI=1S/C21H22ClNO3/c1-14-9-20-18(11-19(14)22)15(10-21(24)26-20)12-23(16-5-2-3-6-16)13-17-7-4-8-25-17/h4,7-11,16H,2-3,5-6,12-13H2,1H3
InChIKeyHATVLJVPZKVTEV-UHFFFAOYSA-N
MW371.86 g/mol
LogP5.29
Rot. Bonds5

About 6-chloro-4-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-7-methylchromen-2-one

6-chloro-4-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-7-methylchromen-2-one (PubChem CID 55839358) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is 6-chloro-4-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-7-methylchromen-2-one
PubChem CID55839358
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name6-chloro-4-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN(Cc3ccco3)C3CCCC3)c2cc1Cl
InChIInChI=1S/C21H22ClNO3/c1-14-9-20-18(11-19(14)22)15(10-21(24)26-20)12-23(16-5-2-3-6-16)13-17-7-4-8-25-17/h4,7-11,16H,2-3,5-6,12-13H2,1H3
InChIKeyHATVLJVPZKVTEV-UHFFFAOYSA-N
XLogP5.29
TPSA46.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.86
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one
CID 34941219
6-chloro-4-[[(1,2-dimethylpiperidin-4-yl)-methylamino]methyl]-7-methylchromen-2-one
CID 71873666
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium
CID 9255903
6-chloro-N-(furan-2-ylmethyl)-7-methyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-2-carboxamide
CID 35338090
6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-7-methyl-4-oxochromene-2-carboxamide
CID 666906
6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9434013
6-chloro-4-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one
CID 2690286
4-[[bis(furan-2-ylmethyl)amino]methyl]-7-hydroxychromen-2-one
CID 8841578
benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium
CID 7516039
6-chloro-4-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one
CID 9265659
N-(3-chloro-4-methylphenyl)-2-[cyclopropyl(furan-2-ylmethyl)amino]acetamide
CID 34217695
N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine
CID 87014654

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-7-methylchromen-2-one (CID 55839358) is 6-chloro-4-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-7-methylchromen-2-one is Cc1cc2oc(=O)cc(CN(Cc3ccco3)C3CCCC3)c2cc1Cl.
What is the InChIKey of 6-chloro-4-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-7-methylchromen-2-one?
The InChIKey is HATVLJVPZKVTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-14-9-20-18(11-19(14)22)15(10-21(24)26-20)12-23(16-5-2-3-6-16)13-17-7-4-8-25-17/h4,7-11,16H,2-3,5-6,12-13H2,1H3.
What are the key properties of 6-chloro-4-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-7-methylchromen-2-one?
6-chloro-4-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-7-methylchromen-2-one has a molecular weight of 371.86 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 55839358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).