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

C21H23N5O2 — CID 10429675

IUPAC6-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CCN3CCN(c4ccnc5[nH]ccc45)CC3)cc2N1
InChIInChI=1S/C21H23N5O2/c27-20-14-28-19-2-1-15(13-17(19)24-20)5-8-25-9-11-26(12-10-25)18-4-7-23-21-16(18)3-6-22-21/h1-4,6-7,13H,5,8-12,14H2,(H,22,23)(H,24,27)
InChIKeyWKJLBKNSPDUKKK-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.26
Rot. Bonds4

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

6-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10429675) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 6-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID10429675
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name6-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CCN3CCN(c4ccnc5[nH]ccc45)CC3)cc2N1
InChIInChI=1S/C21H23N5O2/c27-20-14-28-19-2-1-15(13-17(19)24-20)5-8-25-9-11-26(12-10-25)18-4-7-23-21-16(18)3-6-22-21/h1-4,6-7,13H,5,8-12,14H2,(H,22,23)(H,24,27)
InChIKeyWKJLBKNSPDUKKK-UHFFFAOYSA-N
XLogP2.26
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
CID 68941662
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
7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 19752235
6-[3-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
CID 10433062
6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 21263905
6-[3-(4-quinolin-2-ylpiperazin-1-yl)propyl]-4H-1,4-benzoxazin-3-one
CID 10363755
6-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10023495
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
6-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-1,3-dihydroindol-2-one
CID 15054208
6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride
CID 22326733

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (CID 10429675) is 6-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CCN3CCN(c4ccnc5[nH]ccc45)CC3)cc2N1.
What is the InChIKey of 6-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is WKJLBKNSPDUKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c27-20-14-28-19-2-1-15(13-17(19)24-20)5-8-25-9-11-26(12-10-25)18-4-7-23-21-16(18)3-6-22-21/h1-4,6-7,13H,5,8-12,14H2,(H,22,23)(H,24,27).
What are the key properties of 6-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
6-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 377.45 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10429675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).