N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide

C20H25N3O3 — CID 118779876

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCC(NC(=O)c1c2c(nn1C)CCCC2)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H25N3O3/c1-13(14-8-9-17-18(12-14)26-11-5-10-25-17)21-20(24)19-15-6-3-4-7-16(15)22-23(19)2/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,21,24)
InChIKeyDFCRVXASXOJBKU-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.95
Rot. Bonds3

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 118779876) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID118779876
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCC(NC(=O)c1c2c(nn1C)CCCC2)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H25N3O3/c1-13(14-8-9-17-18(12-14)26-11-5-10-25-17)21-20(24)19-15-6-3-4-7-16(15)22-23(19)2/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,21,24)
InChIKeyDFCRVXASXOJBKU-UHFFFAOYSA-N
XLogP2.95
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55579728
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 55579509
4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide
CID 55580358
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
4-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylcarbamoyl]phenoxy]benzamide
CID 56545585
(2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94021113
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 39496154
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 39497108
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 55580452
5-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 95128350

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 118779876) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide is CC(NC(=O)c1c2c(nn1C)CCCC2)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is DFCRVXASXOJBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-13(14-8-9-17-18(12-14)26-11-5-10-25-17)21-20(24)19-15-6-3-4-7-16(15)22-23(19)2/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,21,24).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 118779876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).