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

C24H21N3O3 — CID 162514806

IUPAC4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1cccc(CN2CCOc3cc(-c4cnc5[nH]ccc5c4)ccc3C2=O)c1
InChIInChI=1S/C24H21N3O3/c1-29-20-4-2-3-16(11-20)15-27-9-10-30-22-13-17(5-6-21(22)24(27)28)19-12-18-7-8-25-23(18)26-14-19/h2-8,11-14H,9-10,15H2,1H3,(H,25,26)
InChIKeyVVURKQBQHYHEMC-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.27
Rot. Bonds4

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

4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 162514806) 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-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID162514806
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1cccc(CN2CCOc3cc(-c4cnc5[nH]ccc5c4)ccc3C2=O)c1
InChIInChI=1S/C24H21N3O3/c1-29-20-4-2-3-16(11-20)15-27-9-10-30-22-13-17(5-6-21(22)24(27)28)19-12-18-7-8-25-23(18)26-14-19/h2-8,11-14H,9-10,15H2,1H3,(H,25,26)
InChIKeyVVURKQBQHYHEMC-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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Related Compounds

NG-25
CID 53340664
5-(3-(2-methoxyphenyl)-1H-pyrrolo(2,3-b)pyridin-5-yl)-N,N-dimethylpyridine-3-carboxamide
CID 16750094
Pyrrolo[2,3-d]pyrimidine derivative 20
CID 72188716
4-(4-(cyclopentyloxy)-5-(4-(methylcarbamoyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-3-methoxy-N-methylbenzamide
CID 77846902
2-Amino-5-[3-(2-methoxy-phenyl)-1h-pyrrolo[2,3-b]pyridin-5-yl]-n,n-dimethyl-benzamide
CID 16739128
8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[1-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 72191176
4-[4-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90054287
3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 117779854
N-benzyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
CID 162423124
N-tert-butyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
CID 162623416
Tnik-IN-3
CID 162641720
3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 23625310

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 162514806) is 4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-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-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one is COc1cccc(CN2CCOc3cc(-c4cnc5[nH]ccc5c4)ccc3C2=O)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is VVURKQBQHYHEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-29-20-4-2-3-16(11-20)15-27-9-10-30-22-13-17(5-6-21(22)24(27)28)19-12-18-7-8-25-23(18)26-14-19/h2-8,11-14H,9-10,15H2,1H3,(H,25,26).
What are the key properties of 4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(3-methoxyphenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-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-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 162514806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).