N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C19H21N3O4 — CID 47076327

IUPACN-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCc1cccc(NC(=O)CCNC(=O)c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C19H21N3O4/c1-13-4-2-5-17(21-13)22-18(23)8-9-20-19(24)14-6-7-15-16(12-14)26-11-3-10-25-15/h2,4-7,12H,3,8-11H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyDVFMETXOHVKLPC-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.31
Rot. Bonds5

About N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 47076327) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID47076327
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC NameN-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCc1cccc(NC(=O)CCNC(=O)c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C19H21N3O4/c1-13-4-2-5-17(21-13)22-18(23)8-9-20-19(24)14-6-7-15-16(12-14)26-11-3-10-25-15/h2,4-7,12H,3,8-11H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyDVFMETXOHVKLPC-UHFFFAOYSA-N
XLogP2.31
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide with MolForge

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Related Compounds

N-(6-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 708615
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-methyl-2-pyridinyl)propanamide
CID 17455509
N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42111726
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 18114578
N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 99627658
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(6-methyl-2-pyridinyl)acetamide
CID 18107184
N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropyl]-2-methylbenzamide
CID 27160887
3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111562970
2-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]pyrazole-3-carboxamide
CID 91945754
N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]cycloheptene-1-carboxamide
CID 91649396
N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 47076327) is N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is Cc1cccc(NC(=O)CCNC(=O)c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is DVFMETXOHVKLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-13-4-2-5-17(21-13)22-18(23)8-9-20-19(24)14-6-7-15-16(12-14)26-11-3-10-25-15/h2,4-7,12H,3,8-11H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 355.39 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 47076327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).