N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

C24H20ClN3O4 — CID 43054705

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3cc4c(cc3Cl)OCCCO4)c3c(C)noc3n2)cc1
InChIInChI=1S/C24H20ClN3O4/c1-13-4-6-15(7-5-13)18-10-16(22-14(2)28-32-24(22)27-18)23(29)26-19-12-21-20(11-17(19)25)30-8-3-9-31-21/h4-7,10-12H,3,8-9H2,1-2H3,(H,26,29)
InChIKeyPZTNQURHPAMSRM-UHFFFAOYSA-N
MW449.89 g/mol
LogP5.57
Rot. Bonds3

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 43054705) has the molecular formula C24H20ClN3O4 and a molecular weight of 449.89 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
PubChem CID43054705
Molecular FormulaC24H20ClN3O4
Molecular Weight449.89 g/mol
Exact Mass449.11
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3cc4c(cc3Cl)OCCCO4)c3c(C)noc3n2)cc1
InChIInChI=1S/C24H20ClN3O4/c1-13-4-6-15(7-5-13)18-10-16(22-14(2)28-32-24(22)27-18)23(29)26-19-12-21-20(11-17(19)25)30-8-3-9-31-21/h4-7,10-12H,3,8-9H2,1-2H3,(H,26,29)
InChIKeyPZTNQURHPAMSRM-UHFFFAOYSA-N
XLogP5.57
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.89
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide with MolForge

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Related Compounds

N-(2-acetylphenyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 24604979
N-(4-chlorophenyl)-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 44821854
N-(1,3-benzodioxol-5-yl)-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 42475011
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 24607315
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dimethylquinoline-3-carboxamide
CID 39821091
methyl 2,4-difluoro-5-[[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]benzoate
CID 24660830
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 55607612
N'-(2,5-dimethylfuran-3-carbonyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide
CID 43038235
N-(2-hydroxyethyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 110883739
S-[4-[[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56529469
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681767
methyl 6-(4-chlorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 9120689

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (CID 43054705) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is Cc1ccc(-c2cc(C(=O)Nc3cc4c(cc3Cl)OCCCO4)c3c(C)noc3n2)cc1.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is PZTNQURHPAMSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4/c1-13-4-6-15(7-5-13)18-10-16(22-14(2)28-32-24(22)27-18)23(29)26-19-12-21-20(11-17(19)25)30-8-3-9-31-21/h4-7,10-12H,3,8-9H2,1-2H3,(H,26,29).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 449.89 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 43054705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).