4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazepin-5-one

C24H21N3O3 — CID 164619238

IUPAC4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1cccc(CN2CCOc3cc(-c4ccnc5[nH]ccc45)ccc3C2=O)c1
InChIInChI=1S/C24H21N3O3/c1-29-18-4-2-3-16(13-18)15-27-11-12-30-22-14-17(5-6-21(22)24(27)28)19-7-9-25-23-20(19)8-10-26-23/h2-10,13-14H,11-12,15H2,1H3,(H,25,26)
InChIKeyQSNGYDDKKPBORF-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.27
Rot. Bonds4

About 4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazepin-5-one

4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 164619238) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID164619238
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1cccc(CN2CCOc3cc(-c4ccnc5[nH]ccc45)ccc3C2=O)c1
InChIInChI=1S/C24H21N3O3/c1-29-18-4-2-3-16(13-18)15-27-11-12-30-22-14-17(5-6-21(22)24(27)28)19-7-9-25-23-20(19)8-10-26-23/h2-10,13-14H,11-12,15H2,1H3,(H,25,26)
InChIKeyQSNGYDDKKPBORF-UHFFFAOYSA-N
XLogP4.27
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 164619238) is 4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazepin-5-one is COc1cccc(CN2CCOc3cc(-c4ccnc5[nH]ccc45)ccc3C2=O)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is QSNGYDDKKPBORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-29-18-4-2-3-16(13-18)15-27-11-12-30-22-14-17(5-6-21(22)24(27)28)19-7-9-25-23-20(19)8-10-26-23/h2-10,13-14H,11-12,15H2,1H3,(H,25,26).
What are the key properties of 4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 399.45 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 164619238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).