(3S)-3'-[[3-(3,5-difluorophenyl)-3-methyl-5-oxo-1,4-diazaspiro[5.5]undecan-4-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

C66H59F3N8O4 — CID 157392475

IUPAC(3S)-3'-[[3-(3,5-difluorophenyl)-3-methyl-5-oxo-1,4-diazaspiro[5.5]undecan-4-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESCC1(c2cc(F)cc(F)c2)CNC2(CCCCC2)C(=O)N1Cc1cnc2cc3c(cc2c1)C[C@@]1(C3)C(=O)Nc2ccccc21.O=C1NCCN(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ccccc32)C1c1ccc(F)cc1
InChIInChI=1S/C36H34F2N4O2.C30H25FN4O2/c1-34(26-14-27(37)16-28(38)15-26)21-40-36(9-5-2-6-10-36)33(44)42(34)20-22-11-23-12-24-17-35(18-25(24)13-31(23)39-19-22)29-7-3-4-8-30(29)41-32(35)43;31-23-7-5-19(6-8-23)27-28(36)32-9-10-35(27)17-18-11-20-12-21-14-30(15-22(21)13-26(20)33-16-18)24-3-1-2-4-25(24)34-29(30)37/h3-4,7-8,11-16,19,40H,2,5-6,9-10,17-18,20-21H2,1H3,(H,41,43);1-8,11-13,16,27H,9-10,14-15,17H2,(H,32,36)(H,34,37)/t34?,35-;27?,30-/m00/s1
InChIKeyBMDZBIOZZGHJAS-SMRHKURASA-N
MW1085.24 g/mol
LogP10.09
Rot. Bonds6

About (3S)-3'-[[3-(3,5-difluorophenyl)-3-methyl-5-oxo-1,4-diazaspiro[5.5]undecan-4-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

(3S)-3'-[[3-(3,5-difluorophenyl)-3-methyl-5-oxo-1,4-diazaspiro[5.5]undecan-4-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (PubChem CID 157392475) has the molecular formula C66H59F3N8O4 and a molecular weight of 1085.24 g/mol. Its IUPAC name is (3S)-3'-[[3-(3,5-difluorophenyl)-3-methyl-5-oxo-1,4-diazaspiro[5.5]undecan-4-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.

Molecular Properties

Compound Name(3S)-3'-[[3-(3,5-difluorophenyl)-3-methyl-5-oxo-1,4-diazaspiro[5.5]undecan-4-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
PubChem CID157392475
Molecular FormulaC66H59F3N8O4
Molecular Weight1085.24 g/mol
Exact Mass1084.46
IUPAC Name(3S)-3'-[[3-(3,5-difluorophenyl)-3-methyl-5-oxo-1,4-diazaspiro[5.5]undecan-4-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESCC1(c2cc(F)cc(F)c2)CNC2(CCCCC2)C(=O)N1Cc1cnc2cc3c(cc2c1)C[C@@]1(C3)C(=O)Nc2ccccc21.O=C1NCCN(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ccccc32)C1c1ccc(F)cc1
InChIInChI=1S/C36H34F2N4O2.C30H25FN4O2/c1-34(26-14-27(37)16-28(38)15-26)21-40-36(9-5-2-6-10-36)33(44)42(34)20-22-11-23-12-24-17-35(18-25(24)13-31(23)39-19-22)29-7-3-4-8-30(29)41-32(35)43;31-23-7-5-19(6-8-23)27-28(36)32-9-10-35(27)17-18-11-20-12-21-14-30(15-22(21)13-26(20)33-16-18)24-3-1-2-4-25(24)34-29(30)37/h3-4,7-8,11-16,19,40H,2,5-6,9-10,17-18,20-21H2,1H3,(H,41,43);1-8,11-13,16,27H,9-10,14-15,17H2,(H,32,36)(H,34,37)/t34?,35-;27?,30-/m00/s1
InChIKeyBMDZBIOZZGHJAS-SMRHKURASA-N
XLogP10.09
TPSA148.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.24
LogP ≤ 510.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S)-3'-[[3-(3,5-difluorophenyl)-3-methyl-5-oxo-1,4-diazaspiro[5.5]undecan-4-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[1H-indole-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'-[[3-(3,5-difluorophenyl)-3-methyl-5-oxo-1,4-diazaspiro[5.5]undecan-4-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The IUPAC name of (3S)-3'-[[3-(3,5-difluorophenyl)-3-methyl-5-oxo-1,4-diazaspiro[5.5]undecan-4-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (CID 157392475) is (3S)-3'-[[3-(3,5-difluorophenyl)-3-methyl-5-oxo-1,4-diazaspiro[5.5]undecan-4-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.
What is the SMILES notation for (3S)-3'-[[3-(3,5-difluorophenyl)-3-methyl-5-oxo-1,4-diazaspiro[5.5]undecan-4-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The canonical SMILES for (3S)-3'-[[3-(3,5-difluorophenyl)-3-methyl-5-oxo-1,4-diazaspiro[5.5]undecan-4-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is CC1(c2cc(F)cc(F)c2)CNC2(CCCCC2)C(=O)N1Cc1cnc2cc3c(cc2c1)C[C@@]1(C3)C(=O)Nc2ccccc21.O=C1NCCN(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ccccc32)C1c1ccc(F)cc1.
What is the InChIKey of (3S)-3'-[[3-(3,5-difluorophenyl)-3-methyl-5-oxo-1,4-diazaspiro[5.5]undecan-4-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The InChIKey is BMDZBIOZZGHJAS-SMRHKURASA-N. The full InChI is InChI=1S/C36H34F2N4O2.C30H25FN4O2/c1-34(26-14-27(37)16-28(38)15-26)21-40-36(9-5-2-6-10-36)33(44)42(34)20-22-11-23-12-24-17-35(18-25(24)13-31(23)39-19-22)29-7-3-4-8-30(29)41-32(35)43;31-23-7-5-19(6-8-23)27-28(36)32-9-10-35(27)17-18-11-20-12-21-14-30(15-22(21)13-26(20)33-16-18)24-3-1-2-4-25(24)34-29(30)37/h3-4,7-8,11-16,19,40H,2,5-6,9-10,17-18,20-21H2,1H3,(H,41,43);1-8,11-13,16,27H,9-10,14-15,17H2,(H,32,36)(H,34,37)/t34?,35-;27?,30-/m00/s1.
What are the key properties of (3S)-3'-[[3-(3,5-difluorophenyl)-3-methyl-5-oxo-1,4-diazaspiro[5.5]undecan-4-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
(3S)-3'-[[3-(3,5-difluorophenyl)-3-methyl-5-oxo-1,4-diazaspiro[5.5]undecan-4-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one has a molecular weight of 1085.24 g/mol, XLogP of 10.09, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3'-[[3-(3,5-difluorophenyl)-3-methyl-5-oxo-1,4-diazaspiro[5.5]undecan-4-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(3S)-3'-[[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]spiro[1H-indole-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is sourced from PubChem (CID 157392475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).