7-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C24H20N4O3 — CID 53238228

IUPAC7-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc2c(c1)C(=O)NC(Cc1ccc(-c3c[nH]c4ncccc34)cc1)C(=O)N2
InChIInChI=1S/C24H20N4O3/c1-31-16-8-9-20-18(12-16)23(29)28-21(24(30)27-20)11-14-4-6-15(7-5-14)19-13-26-22-17(19)3-2-10-25-22/h2-10,12-13,21H,11H2,1H3,(H,25,26)(H,27,30)(H,28,29)
InChIKeyXKDPEUKPTNQQOR-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.53
Rot. Bonds4

About 7-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

7-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 53238228) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 7-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name7-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID53238228
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name7-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc2c(c1)C(=O)NC(Cc1ccc(-c3c[nH]c4ncccc34)cc1)C(=O)N2
InChIInChI=1S/C24H20N4O3/c1-31-16-8-9-20-18(12-16)23(29)28-21(24(30)27-20)11-14-4-6-15(7-5-14)19-13-26-22-17(19)3-2-10-25-22/h2-10,12-13,21H,11H2,1H3,(H,25,26)(H,27,30)(H,28,29)
InChIKeyXKDPEUKPTNQQOR-UHFFFAOYSA-N
XLogP3.53
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 7-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 53238228) is 7-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 7-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 7-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is COc1ccc2c(c1)C(=O)NC(Cc1ccc(-c3c[nH]c4ncccc34)cc1)C(=O)N2.
What is the InChIKey of 7-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is XKDPEUKPTNQQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-31-16-8-9-20-18(12-16)23(29)28-21(24(30)27-20)11-14-4-6-15(7-5-14)19-13-26-22-17(19)3-2-10-25-22/h2-10,12-13,21H,11H2,1H3,(H,25,26)(H,27,30)(H,28,29).
What are the key properties of 7-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
7-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 412.45 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 53238228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).