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

C25H22N4O3 — CID 70896070

IUPAC(3S)-7-methoxy-1-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc2c(c1)C(=O)N[C@@H](Cc1ccc(-c3ccnc4[nH]ccc34)cc1)C(=O)N2C
InChIInChI=1S/C25H22N4O3/c1-29-22-8-7-17(32-2)14-20(22)24(30)28-21(25(29)31)13-15-3-5-16(6-4-15)18-9-11-26-23-19(18)10-12-27-23/h3-12,14,21H,13H2,1-2H3,(H,26,27)(H,28,30)/t21-/m0/s1
InChIKeyDVDJHQZUJJBYLZ-NRFANRHFSA-N
MW426.48 g/mol
LogP3.56
Rot. Bonds4

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

(3S)-7-methoxy-1-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 70896070) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is (3S)-7-methoxy-1-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3S)-7-methoxy-1-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID70896070
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name(3S)-7-methoxy-1-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc2c(c1)C(=O)N[C@@H](Cc1ccc(-c3ccnc4[nH]ccc34)cc1)C(=O)N2C
InChIInChI=1S/C25H22N4O3/c1-29-22-8-7-17(32-2)14-20(22)24(30)28-21(25(29)31)13-15-3-5-16(6-4-15)18-9-11-26-23-19(18)10-12-27-23/h3-12,14,21H,13H2,1-2H3,(H,26,27)(H,28,30)/t21-/m0/s1
InChIKeyDVDJHQZUJJBYLZ-NRFANRHFSA-N
XLogP3.56
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-methoxy-1-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3S)-7-methoxy-1-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 70896070) is (3S)-7-methoxy-1-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3S)-7-methoxy-1-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3S)-7-methoxy-1-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is COc1ccc2c(c1)C(=O)N[C@@H](Cc1ccc(-c3ccnc4[nH]ccc34)cc1)C(=O)N2C.
What is the InChIKey of (3S)-7-methoxy-1-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is DVDJHQZUJJBYLZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-29-22-8-7-17(32-2)14-20(22)24(30)28-21(25(29)31)13-15-3-5-16(6-4-15)18-9-11-26-23-19(18)10-12-27-23/h3-12,14,21H,13H2,1-2H3,(H,26,27)(H,28,30)/t21-/m0/s1.
What are the key properties of (3S)-7-methoxy-1-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
(3S)-7-methoxy-1-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 426.48 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-methoxy-1-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 70896070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).