4-(1H-imidazol-5-ylmethyl)-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine

C19H26N4O — CID 92610258

IUPAC4-(1H-imidazol-5-ylmethyl)-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine
SMILESCNC1CCC2(CC1)CN(Cc1cnc[nH]1)Cc1ccccc1O2
InChIInChI=1S/C19H26N4O/c1-20-16-6-8-19(9-7-16)13-23(12-17-10-21-14-22-17)11-15-4-2-3-5-18(15)24-19/h2-5,10,14,16,20H,6-9,11-13H2,1H3,(H,21,22)
InChIKeyIFUIBUHZFWPTNA-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.71
Rot. Bonds3

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

4-(1H-imidazol-5-ylmethyl)-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine (PubChem CID 92610258) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 4-(1H-imidazol-5-ylmethyl)-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine.

Molecular Properties

Compound Name4-(1H-imidazol-5-ylmethyl)-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine
PubChem CID92610258
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name4-(1H-imidazol-5-ylmethyl)-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine
SMILESCNC1CCC2(CC1)CN(Cc1cnc[nH]1)Cc1ccccc1O2
InChIInChI=1S/C19H26N4O/c1-20-16-6-8-19(9-7-16)13-23(12-17-10-21-14-22-17)11-15-4-2-3-5-18(15)24-19/h2-5,10,14,16,20H,6-9,11-13H2,1H3,(H,21,22)
InChIKeyIFUIBUHZFWPTNA-UHFFFAOYSA-N
XLogP2.71
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-ylmethyl)-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine?
The IUPAC name of 4-(1H-imidazol-5-ylmethyl)-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine (CID 92610258) is 4-(1H-imidazol-5-ylmethyl)-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine.
What is the SMILES notation for 4-(1H-imidazol-5-ylmethyl)-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine?
The canonical SMILES for 4-(1H-imidazol-5-ylmethyl)-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine is CNC1CCC2(CC1)CN(Cc1cnc[nH]1)Cc1ccccc1O2.
What is the InChIKey of 4-(1H-imidazol-5-ylmethyl)-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine?
The InChIKey is IFUIBUHZFWPTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O/c1-20-16-6-8-19(9-7-16)13-23(12-17-10-21-14-22-17)11-15-4-2-3-5-18(15)24-19/h2-5,10,14,16,20H,6-9,11-13H2,1H3,(H,21,22).
What are the key properties of 4-(1H-imidazol-5-ylmethyl)-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine?
4-(1H-imidazol-5-ylmethyl)-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine has a molecular weight of 326.44 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-ylmethyl)-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine is sourced from PubChem (CID 92610258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).