4-[[(3S)-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,4-benzoxazin-3-one

C27H22N4O2 — CID 86766510

IUPAC4-[[(3S)-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1Cc1ccc2cc3c(cc2n1)C[C@@]1(CNc2ncccc21)C3
InChIInChI=1S/C27H22N4O2/c32-25-15-33-24-6-2-1-5-23(24)31(25)14-20-8-7-17-10-18-12-27(13-19(18)11-22(17)30-20)16-29-26-21(27)4-3-9-28-26/h1-11H,12-16H2,(H,28,29)/t27-/m1/s1
InChIKeyNHKORSPDGIRXHE-HHHXNRCGSA-N
MW434.50 g/mol
LogP4.02
Rot. Bonds2

About 4-[[(3S)-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,4-benzoxazin-3-one

4-[[(3S)-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 86766510) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-[[(3S)-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[(3S)-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID86766510
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC Name4-[[(3S)-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1Cc1ccc2cc3c(cc2n1)C[C@@]1(CNc2ncccc21)C3
InChIInChI=1S/C27H22N4O2/c32-25-15-33-24-6-2-1-5-23(24)31(25)14-20-8-7-17-10-18-12-27(13-19(18)11-22(17)30-20)16-29-26-21(27)4-3-9-28-26/h1-11H,12-16H2,(H,28,29)/t27-/m1/s1
InChIKeyNHKORSPDGIRXHE-HHHXNRCGSA-N
XLogP4.02
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(3S)-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[(3S)-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,4-benzoxazin-3-one (CID 86766510) is 4-[[(3S)-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[(3S)-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[(3S)-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1Cc1ccc2cc3c(cc2n1)C[C@@]1(CNc2ncccc21)C3.
What is the InChIKey of 4-[[(3S)-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is NHKORSPDGIRXHE-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H22N4O2/c32-25-15-33-24-6-2-1-5-23(24)31(25)14-20-8-7-17-10-18-12-27(13-19(18)11-22(17)30-20)16-29-26-21(27)4-3-9-28-26/h1-11H,12-16H2,(H,28,29)/t27-/m1/s1.
What are the key properties of 4-[[(3S)-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,4-benzoxazin-3-one?
4-[[(3S)-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 434.50 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 86766510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).