N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine

C18H23N3O2 — CID 56813946

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2NCc1cccc2c1OCCCO2
InChIInChI=1S/C18H23N3O2/c1-21-16-7-3-6-15(14(16)12-20-21)19-11-13-5-2-8-17-18(13)23-10-4-9-22-17/h2,5,8,12,15,19H,3-4,6-7,9-11H2,1H3
InChIKeyUIODGBAPTHKMKU-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.75
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 56813946) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID56813946
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2NCc1cccc2c1OCCCO2
InChIInChI=1S/C18H23N3O2/c1-21-16-7-3-6-15(14(16)12-20-21)19-11-13-5-2-8-17-18(13)23-10-4-9-22-17/h2,5,8,12,15,19H,3-4,6-7,9-11H2,1H3
InChIKeyUIODGBAPTHKMKU-UHFFFAOYSA-N
XLogP2.75
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (CID 56813946) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine is Cn1ncc2c1CCCC2NCc1cccc2c1OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is UIODGBAPTHKMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-21-16-7-3-6-15(14(16)12-20-21)19-11-13-5-2-8-17-18(13)23-10-4-9-22-17/h2,5,8,12,15,19H,3-4,6-7,9-11H2,1H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine has a molecular weight of 313.40 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 56813946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).