N-methyl-N-(pyridin-4-ylmethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine

C21H27N3O — CID 92607607

IUPACN-methyl-N-(pyridin-4-ylmethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine
SMILESCN(Cc1ccncc1)C1CCC2(CC1)CNCc1ccccc1O2
InChIInChI=1S/C21H27N3O/c1-24(15-17-8-12-22-13-9-17)19-6-10-21(11-7-19)16-23-14-18-4-2-3-5-20(18)25-21/h2-5,8-9,12-13,19,23H,6-7,10-11,14-16H2,1H3
InChIKeyDAGQBZNAPKMQKY-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.38
Rot. Bonds3

About N-methyl-N-(pyridin-4-ylmethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine

N-methyl-N-(pyridin-4-ylmethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine (PubChem CID 92607607) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is N-methyl-N-(pyridin-4-ylmethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine.

Molecular Properties

Compound NameN-methyl-N-(pyridin-4-ylmethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine
PubChem CID92607607
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC NameN-methyl-N-(pyridin-4-ylmethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine
SMILESCN(Cc1ccncc1)C1CCC2(CC1)CNCc1ccccc1O2
InChIInChI=1S/C21H27N3O/c1-24(15-17-8-12-22-13-9-17)19-6-10-21(11-7-19)16-23-14-18-4-2-3-5-20(18)25-21/h2-5,8-9,12-13,19,23H,6-7,10-11,14-16H2,1H3
InChIKeyDAGQBZNAPKMQKY-UHFFFAOYSA-N
XLogP3.38
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(pyridin-4-ylmethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine?
The IUPAC name of N-methyl-N-(pyridin-4-ylmethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine (CID 92607607) is N-methyl-N-(pyridin-4-ylmethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine.
What is the SMILES notation for N-methyl-N-(pyridin-4-ylmethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine?
The canonical SMILES for N-methyl-N-(pyridin-4-ylmethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine is CN(Cc1ccncc1)C1CCC2(CC1)CNCc1ccccc1O2.
What is the InChIKey of N-methyl-N-(pyridin-4-ylmethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine?
The InChIKey is DAGQBZNAPKMQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-24(15-17-8-12-22-13-9-17)19-6-10-21(11-7-19)16-23-14-18-4-2-3-5-20(18)25-21/h2-5,8-9,12-13,19,23H,6-7,10-11,14-16H2,1H3.
What are the key properties of N-methyl-N-(pyridin-4-ylmethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine?
N-methyl-N-(pyridin-4-ylmethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine has a molecular weight of 337.47 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(pyridin-4-ylmethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine is sourced from PubChem (CID 92607607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).