N-methyl-5-[[3-(3-methylcyclopentyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxamide

C22H28N4O2 — CID 10091181

IUPACN-methyl-5-[[3-(3-methylcyclopentyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxamide
SMILESCNC(=O)c1cnc(Oc2ccc3c(c2)CCN(C2CCC(C)C2)CC3)cn1
InChIInChI=1S/C22H28N4O2/c1-15-3-5-18(11-15)26-9-7-16-4-6-19(12-17(16)8-10-26)28-21-14-24-20(13-25-21)22(27)23-2/h4,6,12-15,18H,3,5,7-11H2,1-2H3,(H,23,27)
InChIKeyTXCDXVOMPAFIGC-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.22
Rot. Bonds4

About N-methyl-5-[[3-(3-methylcyclopentyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxamide

N-methyl-5-[[3-(3-methylcyclopentyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxamide (PubChem CID 10091181) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-methyl-5-[[3-(3-methylcyclopentyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[[3-(3-methylcyclopentyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxamide
PubChem CID10091181
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC NameN-methyl-5-[[3-(3-methylcyclopentyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxamide
SMILESCNC(=O)c1cnc(Oc2ccc3c(c2)CCN(C2CCC(C)C2)CC3)cn1
InChIInChI=1S/C22H28N4O2/c1-15-3-5-18(11-15)26-9-7-16-4-6-19(12-17(16)8-10-26)28-21-14-24-20(13-25-21)22(27)23-2/h4,6,12-15,18H,3,5,7-11H2,1-2H3,(H,23,27)
InChIKeyTXCDXVOMPAFIGC-UHFFFAOYSA-N
XLogP3.22
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[[3-(3-methylcyclopentyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxamide?
The IUPAC name of N-methyl-5-[[3-(3-methylcyclopentyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxamide (CID 10091181) is N-methyl-5-[[3-(3-methylcyclopentyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxamide.
What is the SMILES notation for N-methyl-5-[[3-(3-methylcyclopentyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxamide?
The canonical SMILES for N-methyl-5-[[3-(3-methylcyclopentyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxamide is CNC(=O)c1cnc(Oc2ccc3c(c2)CCN(C2CCC(C)C2)CC3)cn1.
What is the InChIKey of N-methyl-5-[[3-(3-methylcyclopentyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxamide?
The InChIKey is TXCDXVOMPAFIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-15-3-5-18(11-15)26-9-7-16-4-6-19(12-17(16)8-10-26)28-21-14-24-20(13-25-21)22(27)23-2/h4,6,12-15,18H,3,5,7-11H2,1-2H3,(H,23,27).
What are the key properties of N-methyl-5-[[3-(3-methylcyclopentyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxamide?
N-methyl-5-[[3-(3-methylcyclopentyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[[3-(3-methylcyclopentyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxamide is sourced from PubChem (CID 10091181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).