N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-7-fluoroquinoline-3-carboxamide

C18H12ClFN2O3 — CID 110299120

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-chloro-7-fluoroquinoline-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc2ccc(F)cc2nc1Cl
InChIInChI=1S/C18H12ClFN2O3/c19-17-13(6-11-2-3-12(20)7-14(11)22-17)18(23)21-8-10-1-4-15-16(5-10)25-9-24-15/h1-7H,8-9H2,(H,21,23)
InChIKeyIGZFUAAZEOSAEM-UHFFFAOYSA-N
MW358.76 g/mol
LogP3.69
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-7-fluoroquinoline-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-7-fluoroquinoline-3-carboxamide (PubChem CID 110299120) has the molecular formula C18H12ClFN2O3 and a molecular weight of 358.76 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-7-fluoroquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-chloro-7-fluoroquinoline-3-carboxamide
PubChem CID110299120
Molecular FormulaC18H12ClFN2O3
Molecular Weight358.76 g/mol
Exact Mass358.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-chloro-7-fluoroquinoline-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc2ccc(F)cc2nc1Cl
InChIInChI=1S/C18H12ClFN2O3/c19-17-13(6-11-2-3-12(20)7-14(11)22-17)18(23)21-8-10-1-4-15-16(5-10)25-9-24-15/h1-7H,8-9H2,(H,21,23)
InChIKeyIGZFUAAZEOSAEM-UHFFFAOYSA-N
XLogP3.69
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(4-chlorophenyl)methyl]-7-fluoroquinoline-3-carboxamide
CID 110299117
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-2-methylquinoline-3-carboxamide
CID 4732120
2-chloro-7-fluoro-N-[(3-methylphenyl)methyl]quinoline-3-carboxamide
CID 110299110
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethylquinoline-3-carboxamide
CID 51283562
N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1-oxoisochromene-3-carboxamide
CID 172905448
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide
CID 107028818
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-methylpyridine-3-carboxamide
CID 81228237
2-chloro-7-fluoro-N-[3-(4-fluorophenoxy)propyl]quinoline-3-carboxamide
CID 110307324

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-7-fluoroquinoline-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-7-fluoroquinoline-3-carboxamide (CID 110299120) is N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-7-fluoroquinoline-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-7-fluoroquinoline-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-7-fluoroquinoline-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc2ccc(F)cc2nc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-7-fluoroquinoline-3-carboxamide?
The InChIKey is IGZFUAAZEOSAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O3/c19-17-13(6-11-2-3-12(20)7-14(11)22-17)18(23)21-8-10-1-4-15-16(5-10)25-9-24-15/h1-7H,8-9H2,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-7-fluoroquinoline-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-7-fluoroquinoline-3-carboxamide has a molecular weight of 358.76 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-7-fluoroquinoline-3-carboxamide is sourced from PubChem (CID 110299120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).