5-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-N-methylpyrazine-2-carboxamide

C20H24N4O2 — CID 11610016

IUPAC5-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-N-methylpyrazine-2-carboxamide
SMILESCNC(=O)c1cnc(Oc2ccc3c(c2)CCN(CC2CC2)CC3)cn1
InChIInChI=1S/C20H24N4O2/c1-21-20(25)18-11-23-19(12-22-18)26-17-5-4-15-6-8-24(13-14-2-3-14)9-7-16(15)10-17/h4-5,10-12,14H,2-3,6-9,13H2,1H3,(H,21,25)
InChIKeyPXVRKBGJARZOBV-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.44
Rot. Bonds5

About 5-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-N-methylpyrazine-2-carboxamide

5-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-N-methylpyrazine-2-carboxamide (PubChem CID 11610016) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 5-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-N-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-N-methylpyrazine-2-carboxamide
PubChem CID11610016
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name5-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-N-methylpyrazine-2-carboxamide
SMILESCNC(=O)c1cnc(Oc2ccc3c(c2)CCN(CC2CC2)CC3)cn1
InChIInChI=1S/C20H24N4O2/c1-21-20(25)18-11-23-19(12-22-18)26-17-5-4-15-6-8-24(13-14-2-3-14)9-7-16(15)10-17/h4-5,10-12,14H,2-3,6-9,13H2,1H3,(H,21,25)
InChIKeyPXVRKBGJARZOBV-UHFFFAOYSA-N
XLogP2.44
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-N-methylpyrazine-2-carboxamide?
The IUPAC name of 5-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-N-methylpyrazine-2-carboxamide (CID 11610016) is 5-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-N-methylpyrazine-2-carboxamide.
What is the SMILES notation for 5-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-N-methylpyrazine-2-carboxamide?
The canonical SMILES for 5-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-N-methylpyrazine-2-carboxamide is CNC(=O)c1cnc(Oc2ccc3c(c2)CCN(CC2CC2)CC3)cn1.
What is the InChIKey of 5-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-N-methylpyrazine-2-carboxamide?
The InChIKey is PXVRKBGJARZOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-21-20(25)18-11-23-19(12-22-18)26-17-5-4-15-6-8-24(13-14-2-3-14)9-7-16(15)10-17/h4-5,10-12,14H,2-3,6-9,13H2,1H3,(H,21,25).
What are the key properties of 5-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-N-methylpyrazine-2-carboxamide?
5-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-N-methylpyrazine-2-carboxamide has a molecular weight of 352.44 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 11610016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).