2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide

C20H21N3O3 — CID 158824127

IUPAC2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
SMILESCOC1=NCc2cc(CC(=O)N[C@H]3CCCOc4ccccc43)ncc21
InChIInChI=1S/C20H21N3O3/c1-25-20-16-12-21-14(9-13(16)11-22-20)10-19(24)23-17-6-4-8-26-18-7-3-2-5-15(17)18/h2-3,5,7,9,12,17H,4,6,8,10-11H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyIWFXMIJUWHOHDS-KRWDZBQOSA-N
MW351.41 g/mol
LogP2.56
Rot. Bonds3

About 2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide

2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide (PubChem CID 158824127) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide.

Molecular Properties

Compound Name2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
PubChem CID158824127
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
SMILESCOC1=NCc2cc(CC(=O)N[C@H]3CCCOc4ccccc43)ncc21
InChIInChI=1S/C20H21N3O3/c1-25-20-16-12-21-14(9-13(16)11-22-20)10-19(24)23-17-6-4-8-26-18-7-3-2-5-15(17)18/h2-3,5,7,9,12,17H,4,6,8,10-11H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyIWFXMIJUWHOHDS-KRWDZBQOSA-N
XLogP2.56
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide with MolForge

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Related Compounds

2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 158824128
2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 138998260
2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 19694270
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide
CID 127266589
3-propan-2-yloxy-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280912
3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 125143725
N-(8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 110477525
3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
CID 110025166
2-ethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
CID 126787171
2-methoxy-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 110479192
2-(dimethylamino)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 110479797
2-[(1R)-cyclopent-2-en-1-yl]-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 95278359

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide?
The IUPAC name of 2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide (CID 158824127) is 2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide.
What is the SMILES notation for 2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide?
The canonical SMILES for 2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide is COC1=NCc2cc(CC(=O)N[C@H]3CCCOc4ccccc43)ncc21.
What is the InChIKey of 2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide?
The InChIKey is IWFXMIJUWHOHDS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-25-20-16-12-21-14(9-13(16)11-22-20)10-19(24)23-17-6-4-8-26-18-7-3-2-5-15(17)18/h2-3,5,7,9,12,17H,4,6,8,10-11H2,1H3,(H,23,24)/t17-/m0/s1.
What are the key properties of 2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide?
2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide has a molecular weight of 351.41 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide is sourced from PubChem (CID 158824127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).