N-[(1-methylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine

C19H21N3O — CID 71974546

IUPACN-[(1-methylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine
SMILESCn1cc(CNC2CCCOc3c2ccc2ccccc32)cn1
InChIInChI=1S/C19H21N3O/c1-22-13-14(12-21-22)11-20-18-7-4-10-23-19-16-6-3-2-5-15(16)8-9-17(18)19/h2-3,5-6,8-9,12-13,18,20H,4,7,10-11H2,1H3
InChIKeyHORCHTPFIMRMHE-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.58
Rot. Bonds3

About N-[(1-methylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine

N-[(1-methylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine (PubChem CID 71974546) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is N-[(1-methylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine.

Molecular Properties

Compound NameN-[(1-methylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine
PubChem CID71974546
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC NameN-[(1-methylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine
SMILESCn1cc(CNC2CCCOc3c2ccc2ccccc32)cn1
InChIInChI=1S/C19H21N3O/c1-22-13-14(12-21-22)11-20-18-7-4-10-23-19-16-6-3-2-5-15(16)8-9-17(18)19/h2-3,5-6,8-9,12-13,18,20H,4,7,10-11H2,1H3
InChIKeyHORCHTPFIMRMHE-UHFFFAOYSA-N
XLogP3.58
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine?
The IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine (CID 71974546) is N-[(1-methylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine.
What is the SMILES notation for N-[(1-methylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine?
The canonical SMILES for N-[(1-methylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine is Cn1cc(CNC2CCCOc3c2ccc2ccccc32)cn1.
What is the InChIKey of N-[(1-methylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine?
The InChIKey is HORCHTPFIMRMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-22-13-14(12-21-22)11-20-18-7-4-10-23-19-16-6-3-2-5-15(16)8-9-17(18)19/h2-3,5-6,8-9,12-13,18,20H,4,7,10-11H2,1H3.
What are the key properties of N-[(1-methylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine?
N-[(1-methylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine has a molecular weight of 307.40 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine is sourced from PubChem (CID 71974546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).