4-[2-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)ethyl]-3H-1,3-benzoxazol-2-one

C27H20N4O3 — CID 59594340

IUPAC4-[2-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)ethyl]-3H-1,3-benzoxazol-2-one
SMILESO=C1Nc2ncccc2C12Cc1cc3ccc(CCc4cccc5oc(=O)[nH]c45)nc3cc1C2
InChIInChI=1S/C27H20N4O3/c32-25-27(20-4-2-10-28-24(20)31-25)13-17-11-16-7-9-19(29-21(16)12-18(17)14-27)8-6-15-3-1-5-22-23(15)30-26(33)34-22/h1-5,7,9-12H,6,8,13-14H2,(H,30,33)(H,28,31,32)
InChIKeyZGQQJBJLQLOXES-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.84
Rot. Bonds3

About 4-[2-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)ethyl]-3H-1,3-benzoxazol-2-one

4-[2-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)ethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 59594340) has the molecular formula C27H20N4O3 and a molecular weight of 448.48 g/mol. Its IUPAC name is 4-[2-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)ethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4-[2-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)ethyl]-3H-1,3-benzoxazol-2-one
PubChem CID59594340
Molecular FormulaC27H20N4O3
Molecular Weight448.48 g/mol
Exact Mass448.15
IUPAC Name4-[2-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)ethyl]-3H-1,3-benzoxazol-2-one
SMILESO=C1Nc2ncccc2C12Cc1cc3ccc(CCc4cccc5oc(=O)[nH]c45)nc3cc1C2
InChIInChI=1S/C27H20N4O3/c32-25-27(20-4-2-10-28-24(20)31-25)13-17-11-16-7-9-19(29-21(16)12-18(17)14-27)8-6-15-3-1-5-22-23(15)30-26(33)34-22/h1-5,7,9-12H,6,8,13-14H2,(H,30,33)(H,28,31,32)
InChIKeyZGQQJBJLQLOXES-UHFFFAOYSA-N
XLogP3.84
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)ethyl]-3H-1,3-benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)ethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 4-[2-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)ethyl]-3H-1,3-benzoxazol-2-one (CID 59594340) is 4-[2-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)ethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 4-[2-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)ethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 4-[2-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)ethyl]-3H-1,3-benzoxazol-2-one is O=C1Nc2ncccc2C12Cc1cc3ccc(CCc4cccc5oc(=O)[nH]c45)nc3cc1C2.
What is the InChIKey of 4-[2-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)ethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is ZGQQJBJLQLOXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O3/c32-25-27(20-4-2-10-28-24(20)31-25)13-17-11-16-7-9-19(29-21(16)12-18(17)14-27)8-6-15-3-1-5-22-23(15)30-26(33)34-22/h1-5,7,9-12H,6,8,13-14H2,(H,30,33)(H,28,31,32).
What are the key properties of 4-[2-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)ethyl]-3H-1,3-benzoxazol-2-one?
4-[2-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)ethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 448.48 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)ethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 59594340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).