2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

C27H22N4O4 — CID 118537626

IUPAC2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc5c(c4)OCC(=O)N5)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C27H22N4O4/c28-14-18-11-16(2-4-24(18)35-19-6-9-33-10-7-19)20-5-8-29-27-21(20)13-23(31-27)17-1-3-22-25(12-17)34-15-26(32)30-22/h1-5,8,11-13,19H,6-7,9-10,15H2,(H,29,31)(H,30,32)
InChIKeyUBBGWCKRFYZCTO-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.66
Rot. Bonds4

About 2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 118537626) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
PubChem CID118537626
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Name2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc5c(c4)OCC(=O)N5)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C27H22N4O4/c28-14-18-11-16(2-4-24(18)35-19-6-9-33-10-7-19)20-5-8-29-27-21(20)13-23(31-27)17-1-3-22-25(12-17)34-15-26(32)30-22/h1-5,8,11-13,19H,6-7,9-10,15H2,(H,29,31)(H,30,32)
InChIKeyUBBGWCKRFYZCTO-UHFFFAOYSA-N
XLogP4.66
TPSA109.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US10072001, Example 141
CID 118537393
US10072001, Example 145
CID 118537701
4-[2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 145960632
4-[2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzonitrile
CID 145963248
N-[4-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2-(4-phenylphenoxy)acetamide
CID 162677278
US10072001, Example 174
CID 118537372
US10072001, Example 144
CID 118537441
US10072001, Example 77
CID 118537452
US10072001, Example 158
CID 118537522
US10072001, Example 172
CID 118537583
US10072001, Example 47
CID 118537799
US10072001, Example 31
CID 118537867

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 118537626) is 2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc5c(c4)OCC(=O)N5)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is UBBGWCKRFYZCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4/c28-14-18-11-16(2-4-24(18)35-19-6-9-33-10-7-19)20-5-8-29-27-21(20)13-23(31-27)17-1-3-22-25(12-17)34-15-26(32)30-22/h1-5,8,11-13,19H,6-7,9-10,15H2,(H,29,31)(H,30,32).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 466.50 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118537626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).