(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[6,7-dihydro-1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

C29H26FN5O2 — CID 70920328

IUPAC(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[6,7-dihydro-1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESO=C1NCCN(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)NC3=C2C=CCN3)C1c1ccc(F)cc1
InChIInChI=1S/C29H26FN5O2/c30-22-5-3-18(4-6-22)25-27(36)32-8-9-35(25)16-17-10-19-11-20-13-29(14-21(20)12-24(19)33-15-17)23-2-1-7-31-26(23)34-28(29)37/h1-6,10-12,15,25,31H,7-9,13-14,16H2,(H,32,36)(H,34,37)/t25?,29-/m0/s1
InChIKeyLTQHQTDOQYJVSF-QFCCLOIZSA-N
MW495.56 g/mol
LogP2.63
Rot. Bonds3

About (3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[6,7-dihydro-1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[6,7-dihydro-1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (PubChem CID 70920328) has the molecular formula C29H26FN5O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is (3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[6,7-dihydro-1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.

Molecular Properties

Compound Name(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[6,7-dihydro-1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
PubChem CID70920328
Molecular FormulaC29H26FN5O2
Molecular Weight495.56 g/mol
Exact Mass495.21
IUPAC Name(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[6,7-dihydro-1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESO=C1NCCN(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)NC3=C2C=CCN3)C1c1ccc(F)cc1
InChIInChI=1S/C29H26FN5O2/c30-22-5-3-18(4-6-22)25-27(36)32-8-9-35(25)16-17-10-19-11-20-13-29(14-21(20)12-24(19)33-15-17)23-2-1-7-31-26(23)34-28(29)37/h1-6,10-12,15,25,31H,7-9,13-14,16H2,(H,32,36)(H,34,37)/t25?,29-/m0/s1
InChIKeyLTQHQTDOQYJVSF-QFCCLOIZSA-N
XLogP2.63
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[6,7-dihydro-1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[6,7-dihydro-1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The IUPAC name of (3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[6,7-dihydro-1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (CID 70920328) is (3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[6,7-dihydro-1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.
What is the SMILES notation for (3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[6,7-dihydro-1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The canonical SMILES for (3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[6,7-dihydro-1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is O=C1NCCN(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)NC3=C2C=CCN3)C1c1ccc(F)cc1.
What is the InChIKey of (3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[6,7-dihydro-1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The InChIKey is LTQHQTDOQYJVSF-QFCCLOIZSA-N. The full InChI is InChI=1S/C29H26FN5O2/c30-22-5-3-18(4-6-22)25-27(36)32-8-9-35(25)16-17-10-19-11-20-13-29(14-21(20)12-24(19)33-15-17)23-2-1-7-31-26(23)34-28(29)37/h1-6,10-12,15,25,31H,7-9,13-14,16H2,(H,32,36)(H,34,37)/t25?,29-/m0/s1.
What are the key properties of (3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[6,7-dihydro-1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[6,7-dihydro-1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one has a molecular weight of 495.56 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[6,7-dihydro-1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is sourced from PubChem (CID 70920328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).