1-benzyl-8-(2-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one

C22H18FN5O — CID 170745747

IUPAC1-benzyl-8-(2-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one
SMILESO=C1NCCN(Cc2ccccc2)c2nc(-c3c(F)[nH]c4ncccc34)ccc21
InChIInChI=1S/C22H18FN5O/c23-19-18(15-7-4-10-24-20(15)27-19)17-9-8-16-21(26-17)28(12-11-25-22(16)29)13-14-5-2-1-3-6-14/h1-10H,11-13H2,(H,24,27)(H,25,29)
InChIKeyIXXGBBJWEPQYKL-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.51
Rot. Bonds3

About 1-benzyl-8-(2-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one

1-benzyl-8-(2-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one (PubChem CID 170745747) has the molecular formula C22H18FN5O and a molecular weight of 387.42 g/mol. Its IUPAC name is 1-benzyl-8-(2-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name1-benzyl-8-(2-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one
PubChem CID170745747
Molecular FormulaC22H18FN5O
Molecular Weight387.42 g/mol
Exact Mass387.15
IUPAC Name1-benzyl-8-(2-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one
SMILESO=C1NCCN(Cc2ccccc2)c2nc(-c3c(F)[nH]c4ncccc34)ccc21
InChIInChI=1S/C22H18FN5O/c23-19-18(15-7-4-10-24-20(15)27-19)17-9-8-16-21(26-17)28(12-11-25-22(16)29)13-14-5-2-1-3-6-14/h1-10H,11-13H2,(H,24,27)(H,25,29)
InChIKeyIXXGBBJWEPQYKL-UHFFFAOYSA-N
XLogP3.51
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-8-(2-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-(2-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one?
The IUPAC name of 1-benzyl-8-(2-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one (CID 170745747) is 1-benzyl-8-(2-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one.
What is the SMILES notation for 1-benzyl-8-(2-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one?
The canonical SMILES for 1-benzyl-8-(2-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one is O=C1NCCN(Cc2ccccc2)c2nc(-c3c(F)[nH]c4ncccc34)ccc21.
What is the InChIKey of 1-benzyl-8-(2-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one?
The InChIKey is IXXGBBJWEPQYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O/c23-19-18(15-7-4-10-24-20(15)27-19)17-9-8-16-21(26-17)28(12-11-25-22(16)29)13-14-5-2-1-3-6-14/h1-10H,11-13H2,(H,24,27)(H,25,29).
What are the key properties of 1-benzyl-8-(2-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one?
1-benzyl-8-(2-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one has a molecular weight of 387.42 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-(2-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one is sourced from PubChem (CID 170745747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).