6-[3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one

C22H25N5O2 — CID 68941662

IUPAC6-[3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CCCN3CCN(c4ccnc5[nH]ccc45)CC3)cc2N1
InChIInChI=1S/C22H25N5O2/c28-21-15-29-20-4-3-16(14-18(20)25-21)2-1-9-26-10-12-27(13-11-26)19-6-8-24-22-17(19)5-7-23-22/h3-8,14H,1-2,9-13,15H2,(H,23,24)(H,25,28)
InChIKeyOECFLXZXBNWWQT-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.65
Rot. Bonds5

About 6-[3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one

6-[3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one (PubChem CID 68941662) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 6-[3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
PubChem CID68941662
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name6-[3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CCCN3CCN(c4ccnc5[nH]ccc45)CC3)cc2N1
InChIInChI=1S/C22H25N5O2/c28-21-15-29-20-4-3-16(14-18(20)25-21)2-1-9-26-10-12-27(13-11-26)19-6-8-24-22-17(19)5-7-23-22/h3-8,14H,1-2,9-13,15H2,(H,23,24)(H,25,28)
InChIKeyOECFLXZXBNWWQT-UHFFFAOYSA-N
XLogP2.65
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10429675
6-[3-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
CID 10433062
6-[3-(4-quinolin-2-ylpiperazin-1-yl)propyl]-4H-1,4-benzoxazin-3-one
CID 10363755
6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10073139
6-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 129186540
6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 58896923
6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 21263905
7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 19752235
6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 96678081
6-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one
CID 126557618
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride
CID 22326733

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one (CID 68941662) is 6-[3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CCCN3CCN(c4ccnc5[nH]ccc45)CC3)cc2N1.
What is the InChIKey of 6-[3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is OECFLXZXBNWWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c28-21-15-29-20-4-3-16(14-18(20)25-21)2-1-9-26-10-12-27(13-11-26)19-6-8-24-22-17(19)5-7-23-22/h3-8,14H,1-2,9-13,15H2,(H,23,24)(H,25,28).
What are the key properties of 6-[3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one?
6-[3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 391.48 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 68941662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).