(2-methoxy-3-methylphenyl)-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]methanone

C24H30N2O3 — CID 92561348

IUPAC(2-methoxy-3-methylphenyl)-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]methanone
SMILESCNC1CCC2(CC1)CN(C(=O)c1cccc(C)c1OC)Cc1ccccc1O2
InChIInChI=1S/C24H30N2O3/c1-17-7-6-9-20(22(17)28-3)23(27)26-15-18-8-4-5-10-21(18)29-24(16-26)13-11-19(25-2)12-14-24/h4-10,19,25H,11-16H2,1-3H3
InChIKeyABOLKKVRENWCAQ-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.94
Rot. Bonds3

About (2-methoxy-3-methylphenyl)-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]methanone

(2-methoxy-3-methylphenyl)-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]methanone (PubChem CID 92561348) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (2-methoxy-3-methylphenyl)-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]methanone.

Molecular Properties

Compound Name(2-methoxy-3-methylphenyl)-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]methanone
PubChem CID92561348
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(2-methoxy-3-methylphenyl)-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]methanone
SMILESCNC1CCC2(CC1)CN(C(=O)c1cccc(C)c1OC)Cc1ccccc1O2
InChIInChI=1S/C24H30N2O3/c1-17-7-6-9-20(22(17)28-3)23(27)26-15-18-8-4-5-10-21(18)29-24(16-26)13-11-19(25-2)12-14-24/h4-10,19,25H,11-16H2,1-3H3
InChIKeyABOLKKVRENWCAQ-UHFFFAOYSA-N
XLogP3.94
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-3-methylphenyl)-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]methanone?
The IUPAC name of (2-methoxy-3-methylphenyl)-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]methanone (CID 92561348) is (2-methoxy-3-methylphenyl)-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]methanone.
What is the SMILES notation for (2-methoxy-3-methylphenyl)-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]methanone?
The canonical SMILES for (2-methoxy-3-methylphenyl)-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]methanone is CNC1CCC2(CC1)CN(C(=O)c1cccc(C)c1OC)Cc1ccccc1O2.
What is the InChIKey of (2-methoxy-3-methylphenyl)-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]methanone?
The InChIKey is ABOLKKVRENWCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-17-7-6-9-20(22(17)28-3)23(27)26-15-18-8-4-5-10-21(18)29-24(16-26)13-11-19(25-2)12-14-24/h4-10,19,25H,11-16H2,1-3H3.
What are the key properties of (2-methoxy-3-methylphenyl)-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]methanone?
(2-methoxy-3-methylphenyl)-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]methanone has a molecular weight of 394.52 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-3-methylphenyl)-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]methanone is sourced from PubChem (CID 92561348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).