3-(2-methoxypyrimidin-5-yl)-6-[(3-methylphenyl)methyl]-1,5,7,9-tetrahydropyrrolo[3,4-h][2]benzazepin-8-one

C25H24N4O2 — CID 159010090

IUPAC3-(2-methoxypyrimidin-5-yl)-6-[(3-methylphenyl)methyl]-1,5,7,9-tetrahydropyrrolo[3,4-h][2]benzazepin-8-one
SMILESCOc1ncc(C2=NCc3cc4c(cc32)CN(Cc2cccc(C)c2)CC(=O)C4)cn1
InChIInChI=1S/C25H24N4O2/c1-16-4-3-5-17(6-16)13-29-14-20-9-23-19(7-18(20)8-22(30)15-29)10-26-24(23)21-11-27-25(31-2)28-12-21/h3-7,9,11-12H,8,10,13-15H2,1-2H3
InChIKeySVVIRNFCYKVMJX-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.27
Rot. Bonds4

About 3-(2-methoxypyrimidin-5-yl)-6-[(3-methylphenyl)methyl]-1,5,7,9-tetrahydropyrrolo[3,4-h][2]benzazepin-8-one

3-(2-methoxypyrimidin-5-yl)-6-[(3-methylphenyl)methyl]-1,5,7,9-tetrahydropyrrolo[3,4-h][2]benzazepin-8-one (PubChem CID 159010090) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-(2-methoxypyrimidin-5-yl)-6-[(3-methylphenyl)methyl]-1,5,7,9-tetrahydropyrrolo[3,4-h][2]benzazepin-8-one.

Molecular Properties

Compound Name3-(2-methoxypyrimidin-5-yl)-6-[(3-methylphenyl)methyl]-1,5,7,9-tetrahydropyrrolo[3,4-h][2]benzazepin-8-one
PubChem CID159010090
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name3-(2-methoxypyrimidin-5-yl)-6-[(3-methylphenyl)methyl]-1,5,7,9-tetrahydropyrrolo[3,4-h][2]benzazepin-8-one
SMILESCOc1ncc(C2=NCc3cc4c(cc32)CN(Cc2cccc(C)c2)CC(=O)C4)cn1
InChIInChI=1S/C25H24N4O2/c1-16-4-3-5-17(6-16)13-29-14-20-9-23-19(7-18(20)8-22(30)15-29)10-26-24(23)21-11-27-25(31-2)28-12-21/h3-7,9,11-12H,8,10,13-15H2,1-2H3
InChIKeySVVIRNFCYKVMJX-UHFFFAOYSA-N
XLogP3.27
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxypyrimidin-5-yl)-6-[(3-methylphenyl)methyl]-1,5,7,9-tetrahydropyrrolo[3,4-h][2]benzazepin-8-one?
The IUPAC name of 3-(2-methoxypyrimidin-5-yl)-6-[(3-methylphenyl)methyl]-1,5,7,9-tetrahydropyrrolo[3,4-h][2]benzazepin-8-one (CID 159010090) is 3-(2-methoxypyrimidin-5-yl)-6-[(3-methylphenyl)methyl]-1,5,7,9-tetrahydropyrrolo[3,4-h][2]benzazepin-8-one.
What is the SMILES notation for 3-(2-methoxypyrimidin-5-yl)-6-[(3-methylphenyl)methyl]-1,5,7,9-tetrahydropyrrolo[3,4-h][2]benzazepin-8-one?
The canonical SMILES for 3-(2-methoxypyrimidin-5-yl)-6-[(3-methylphenyl)methyl]-1,5,7,9-tetrahydropyrrolo[3,4-h][2]benzazepin-8-one is COc1ncc(C2=NCc3cc4c(cc32)CN(Cc2cccc(C)c2)CC(=O)C4)cn1.
What is the InChIKey of 3-(2-methoxypyrimidin-5-yl)-6-[(3-methylphenyl)methyl]-1,5,7,9-tetrahydropyrrolo[3,4-h][2]benzazepin-8-one?
The InChIKey is SVVIRNFCYKVMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-16-4-3-5-17(6-16)13-29-14-20-9-23-19(7-18(20)8-22(30)15-29)10-26-24(23)21-11-27-25(31-2)28-12-21/h3-7,9,11-12H,8,10,13-15H2,1-2H3.
What are the key properties of 3-(2-methoxypyrimidin-5-yl)-6-[(3-methylphenyl)methyl]-1,5,7,9-tetrahydropyrrolo[3,4-h][2]benzazepin-8-one?
3-(2-methoxypyrimidin-5-yl)-6-[(3-methylphenyl)methyl]-1,5,7,9-tetrahydropyrrolo[3,4-h][2]benzazepin-8-one has a molecular weight of 412.49 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxypyrimidin-5-yl)-6-[(3-methylphenyl)methyl]-1,5,7,9-tetrahydropyrrolo[3,4-h][2]benzazepin-8-one is sourced from PubChem (CID 159010090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).