1-(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

C20H22N4O — CID 71920972

IUPAC1-(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
SMILESCC1CCN(C)c2ccccc2N1C(=O)Cc1c[nH]c2ncccc12
InChIInChI=1S/C20H22N4O/c1-14-9-11-23(2)17-7-3-4-8-18(17)24(14)19(25)12-15-13-22-20-16(15)6-5-10-21-20/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,21,22)
InChIKeySZWJVEZTZVRKSP-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.37
Rot. Bonds2

About 1-(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

1-(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (PubChem CID 71920972) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
PubChem CID71920972
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name1-(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
SMILESCC1CCN(C)c2ccccc2N1C(=O)Cc1c[nH]c2ncccc12
InChIInChI=1S/C20H22N4O/c1-14-9-11-23(2)17-7-3-4-8-18(17)24(14)19(25)12-15-13-22-20-16(15)6-5-10-21-20/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,21,22)
InChIKeySZWJVEZTZVRKSP-UHFFFAOYSA-N
XLogP3.37
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The IUPAC name of 1-(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (CID 71920972) is 1-(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.
What is the SMILES notation for 1-(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The canonical SMILES for 1-(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is CC1CCN(C)c2ccccc2N1C(=O)Cc1c[nH]c2ncccc12.
What is the InChIKey of 1-(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The InChIKey is SZWJVEZTZVRKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-14-9-11-23(2)17-7-3-4-8-18(17)24(14)19(25)12-15-13-22-20-16(15)6-5-10-21-20/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,21,22).
What are the key properties of 1-(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
1-(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone has a molecular weight of 334.42 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is sourced from PubChem (CID 71920972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).