[5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazin-2-yl]-morpholin-4-ylmethanone

C23H28N4O3 — CID 10409185

IUPAC[5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazin-2-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cnc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1)N1CCOCC1
InChIInChI=1S/C23H28N4O3/c28-23(27-10-12-29-13-11-27)21-15-25-22(16-24-21)30-20-5-4-17-6-8-26(19-2-1-3-19)9-7-18(17)14-20/h4-5,14-16,19H,1-3,6-13H2
InChIKeyPMKVSPDFMOOUNZ-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.69
Rot. Bonds4

About [5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazin-2-yl]-morpholin-4-ylmethanone

[5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazin-2-yl]-morpholin-4-ylmethanone (PubChem CID 10409185) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is [5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazin-2-yl]-morpholin-4-ylmethanone
PubChem CID10409185
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name[5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazin-2-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cnc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1)N1CCOCC1
InChIInChI=1S/C23H28N4O3/c28-23(27-10-12-29-13-11-27)21-15-25-22(16-24-21)30-20-5-4-17-6-8-26(19-2-1-3-19)9-7-18(17)14-20/h4-5,14-16,19H,1-3,6-13H2
InChIKeyPMKVSPDFMOOUNZ-UHFFFAOYSA-N
XLogP2.69
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazin-2-yl]-morpholin-4-ylmethanone (CID 10409185) is [5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazin-2-yl]-morpholin-4-ylmethanone is O=C(c1cnc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1)N1CCOCC1.
What is the InChIKey of [5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is PMKVSPDFMOOUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c28-23(27-10-12-29-13-11-27)21-15-25-22(16-24-21)30-20-5-4-17-6-8-26(19-2-1-3-19)9-7-18(17)14-20/h4-5,14-16,19H,1-3,6-13H2.
What are the key properties of [5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazin-2-yl]-morpholin-4-ylmethanone?
[5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 408.50 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 10409185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).