(3S)-3'-[[(8S)-8-(3,5-difluorophenyl)-6-oxo-7-azaspiro[4.5]decan-7-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

C34H30F2N4O2 — CID 46178995

IUPAC(3S)-3'-[[(8S)-8-(3,5-difluorophenyl)-6-oxo-7-azaspiro[4.5]decan-7-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESO=C1N(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)[C@H](c2cc(F)cc(F)c2)CCC12CCCC2
InChIInChI=1S/C34H30F2N4O2/c35-25-12-22(13-26(36)15-25)29-5-8-33(6-1-2-7-33)32(42)40(29)19-20-10-21-11-23-16-34(17-24(23)14-28(21)38-18-20)27-4-3-9-37-30(27)39-31(34)41/h3-4,9-15,18,29H,1-2,5-8,16-17,19H2,(H,37,39,41)/t29-,34-/m0/s1
InChIKeyHXZMEBKAGLCINH-DODOAAEWSA-N
MW564.64 g/mol
LogP6.32
Rot. Bonds3

About (3S)-3'-[[(8S)-8-(3,5-difluorophenyl)-6-oxo-7-azaspiro[4.5]decan-7-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

(3S)-3'-[[(8S)-8-(3,5-difluorophenyl)-6-oxo-7-azaspiro[4.5]decan-7-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (PubChem CID 46178995) has the molecular formula C34H30F2N4O2 and a molecular weight of 564.64 g/mol. Its IUPAC name is (3S)-3'-[[(8S)-8-(3,5-difluorophenyl)-6-oxo-7-azaspiro[4.5]decan-7-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.

Molecular Properties

Compound Name(3S)-3'-[[(8S)-8-(3,5-difluorophenyl)-6-oxo-7-azaspiro[4.5]decan-7-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
PubChem CID46178995
Molecular FormulaC34H30F2N4O2
Molecular Weight564.64 g/mol
Exact Mass564.23
IUPAC Name(3S)-3'-[[(8S)-8-(3,5-difluorophenyl)-6-oxo-7-azaspiro[4.5]decan-7-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESO=C1N(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)[C@H](c2cc(F)cc(F)c2)CCC12CCCC2
InChIInChI=1S/C34H30F2N4O2/c35-25-12-22(13-26(36)15-25)29-5-8-33(6-1-2-7-33)32(42)40(29)19-20-10-21-11-23-16-34(17-24(23)14-28(21)38-18-20)27-4-3-9-37-30(27)39-31(34)41/h3-4,9-15,18,29H,1-2,5-8,16-17,19H2,(H,37,39,41)/t29-,34-/m0/s1
InChIKeyHXZMEBKAGLCINH-DODOAAEWSA-N
XLogP6.32
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3'-[[(8S)-8-(3,5-difluorophenyl)-6-oxo-7-azaspiro[4.5]decan-7-yl]methyl]spiro[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'-[[(8S)-8-(3,5-difluorophenyl)-6-oxo-7-azaspiro[4.5]decan-7-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The IUPAC name of (3S)-3'-[[(8S)-8-(3,5-difluorophenyl)-6-oxo-7-azaspiro[4.5]decan-7-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (CID 46178995) is (3S)-3'-[[(8S)-8-(3,5-difluorophenyl)-6-oxo-7-azaspiro[4.5]decan-7-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.
What is the SMILES notation for (3S)-3'-[[(8S)-8-(3,5-difluorophenyl)-6-oxo-7-azaspiro[4.5]decan-7-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The canonical SMILES for (3S)-3'-[[(8S)-8-(3,5-difluorophenyl)-6-oxo-7-azaspiro[4.5]decan-7-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is O=C1N(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)[C@H](c2cc(F)cc(F)c2)CCC12CCCC2.
What is the InChIKey of (3S)-3'-[[(8S)-8-(3,5-difluorophenyl)-6-oxo-7-azaspiro[4.5]decan-7-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The InChIKey is HXZMEBKAGLCINH-DODOAAEWSA-N. The full InChI is InChI=1S/C34H30F2N4O2/c35-25-12-22(13-26(36)15-25)29-5-8-33(6-1-2-7-33)32(42)40(29)19-20-10-21-11-23-16-34(17-24(23)14-28(21)38-18-20)27-4-3-9-37-30(27)39-31(34)41/h3-4,9-15,18,29H,1-2,5-8,16-17,19H2,(H,37,39,41)/t29-,34-/m0/s1.
What are the key properties of (3S)-3'-[[(8S)-8-(3,5-difluorophenyl)-6-oxo-7-azaspiro[4.5]decan-7-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
(3S)-3'-[[(8S)-8-(3,5-difluorophenyl)-6-oxo-7-azaspiro[4.5]decan-7-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one has a molecular weight of 564.64 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3'-[[(8S)-8-(3,5-difluorophenyl)-6-oxo-7-azaspiro[4.5]decan-7-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is sourced from PubChem (CID 46178995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).