tert-butyl N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]carbamate;4-chlorobenzoic acid;bis(4-chloro-N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide);4-chloro-N-[(2R)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-amine;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid

C136H135Cl4F6N11O9 — CID 158097783

IUPACtert-butyl N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]carbamate;4-chlorobenzoic acid;bis(4-chloro-N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide);4-chloro-N-[(2R)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-amine;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2.N[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2.O=C(N[C@@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2)c1ccc(Cl)cc1.O=C(N[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2)c1ccc(Cl)cc1.O=C(N[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2)c1ccc(Cl)cc1.O=C(O)[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2.O=C(O)c1ccc(Cl)cc1
InChIInChI=1S/3C24H22ClFN2O.C22H27FN2O2.C18H18FNO2.C17H19FN2.C7H5ClO2/c3*25-17-3-1-16(2-4-17)23(29)28-22-14-24(22)10-7-15(8-11-24)19-9-12-27-21-6-5-18(26)13-20(19)21;1-21(2,3)27-20(26)25-19-13-22(19)9-6-14(7-10-22)16-8-11-24-18-5-4-15(23)12-17(16)18;19-12-1-2-16-14(9-12)13(5-8-20-16)11-3-6-18(7-4-11)10-15(18)17(21)22;18-12-1-2-15-14(9-12)13(5-8-20-15)11-3-6-17(7-4-11)10-16(17)19;8-6-3-1-5(2-4-6)7(9)10/h3*1-6,9,12-13,15,22H,7-8,10-11,14H2,(H,28,29);4-5,8,11-12,14,19H,6-7,9-10,13H2,1-3H3,(H,25,26);1-2,5,8-9,11,15H,3-4,6-7,10H2,(H,21,22);1-2,5,8-9,11,16H,3-4,6-7,10,19H2;1-4H,(H,9,10)/t3*15?,22-,24?;14?,19-,22?;11?,15-,18?;11?,16-,17?;/m100010./s1
InChIKeyFOWLECURWFMLTP-GVDVUQGISA-N
MW2323.44 g/mol
LogP32.85
Rot. Bonds15

About tert-butyl N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]carbamate;4-chlorobenzoic acid;bis(4-chloro-N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide);4-chloro-N-[(2R)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-amine;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid

tert-butyl N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]carbamate;4-chlorobenzoic acid;bis(4-chloro-N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide);4-chloro-N-[(2R)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-amine;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid (PubChem CID 158097783) has the molecular formula C136H135Cl4F6N11O9 and a molecular weight of 2323.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]carbamate;4-chlorobenzoic acid;bis(4-chloro-N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide);4-chloro-N-[(2R)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-amine;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]carbamate;4-chlorobenzoic acid;bis(4-chloro-N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide);4-chloro-N-[(2R)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-amine;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid
PubChem CID158097783
Molecular FormulaC136H135Cl4F6N11O9
Molecular Weight2323.44 g/mol
Exact Mass2319.91
IUPAC Nametert-butyl N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]carbamate;4-chlorobenzoic acid;bis(4-chloro-N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide);4-chloro-N-[(2R)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-amine;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2.N[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2.O=C(N[C@@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2)c1ccc(Cl)cc1.O=C(N[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2)c1ccc(Cl)cc1.O=C(N[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2)c1ccc(Cl)cc1.O=C(O)[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2.O=C(O)c1ccc(Cl)cc1
InChIInChI=1S/3C24H22ClFN2O.C22H27FN2O2.C18H18FNO2.C17H19FN2.C7H5ClO2/c3*25-17-3-1-16(2-4-17)23(29)28-22-14-24(22)10-7-15(8-11-24)19-9-12-27-21-6-5-18(26)13-20(19)21;1-21(2,3)27-20(26)25-19-13-22(19)9-6-14(7-10-22)16-8-11-24-18-5-4-15(23)12-17(16)18;19-12-1-2-16-14(9-12)13(5-8-20-16)11-3-6-18(7-4-11)10-15(18)17(21)22;18-12-1-2-15-14(9-12)13(5-8-20-15)11-3-6-17(7-4-11)10-16(17)19;8-6-3-1-5(2-4-6)7(9)10/h3*1-6,9,12-13,15,22H,7-8,10-11,14H2,(H,28,29);4-5,8,11-12,14,19H,6-7,9-10,13H2,1-3H3,(H,25,26);1-2,5,8-9,11,15H,3-4,6-7,10H2,(H,21,22);1-2,5,8-9,11,16H,3-4,6-7,10,19H2;1-4H,(H,9,10)/t3*15?,22-,24?;14?,19-,22?;11?,15-,18?;11?,16-,17?;/m100010./s1
InChIKeyFOWLECURWFMLTP-GVDVUQGISA-N
XLogP32.85
TPSA303.59 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002323.44
LogP ≤ 532.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]carbamate;4-chlorobenzoic acid;bis(4-chloro-N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide);4-chloro-N-[(2R)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-amine;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]carbamate;4-chlorobenzoic acid;bis(4-chloro-N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide);4-chloro-N-[(2R)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-amine;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid?
The IUPAC name of tert-butyl N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]carbamate;4-chlorobenzoic acid;bis(4-chloro-N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide);4-chloro-N-[(2R)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-amine;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid (CID 158097783) is tert-butyl N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]carbamate;4-chlorobenzoic acid;bis(4-chloro-N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide);4-chloro-N-[(2R)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-amine;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for tert-butyl N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]carbamate;4-chlorobenzoic acid;bis(4-chloro-N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide);4-chloro-N-[(2R)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-amine;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for tert-butyl N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]carbamate;4-chlorobenzoic acid;bis(4-chloro-N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide);4-chloro-N-[(2R)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-amine;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2.N[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2.O=C(N[C@@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2)c1ccc(Cl)cc1.O=C(N[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2)c1ccc(Cl)cc1.O=C(N[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2)c1ccc(Cl)cc1.O=C(O)[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2.O=C(O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]carbamate;4-chlorobenzoic acid;bis(4-chloro-N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide);4-chloro-N-[(2R)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-amine;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid?
The InChIKey is FOWLECURWFMLTP-GVDVUQGISA-N. The full InChI is InChI=1S/3C24H22ClFN2O.C22H27FN2O2.C18H18FNO2.C17H19FN2.C7H5ClO2/c3*25-17-3-1-16(2-4-17)23(29)28-22-14-24(22)10-7-15(8-11-24)19-9-12-27-21-6-5-18(26)13-20(19)21;1-21(2,3)27-20(26)25-19-13-22(19)9-6-14(7-10-22)16-8-11-24-18-5-4-15(23)12-17(16)18;19-12-1-2-16-14(9-12)13(5-8-20-16)11-3-6-18(7-4-11)10-15(18)17(21)22;18-12-1-2-15-14(9-12)13(5-8-20-15)11-3-6-17(7-4-11)10-16(17)19;8-6-3-1-5(2-4-6)7(9)10/h3*1-6,9,12-13,15,22H,7-8,10-11,14H2,(H,28,29);4-5,8,11-12,14,19H,6-7,9-10,13H2,1-3H3,(H,25,26);1-2,5,8-9,11,15H,3-4,6-7,10H2,(H,21,22);1-2,5,8-9,11,16H,3-4,6-7,10,19H2;1-4H,(H,9,10)/t3*15?,22-,24?;14?,19-,22?;11?,15-,18?;11?,16-,17?;/m100010./s1.
What are the key properties of tert-butyl N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]carbamate;4-chlorobenzoic acid;bis(4-chloro-N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide);4-chloro-N-[(2R)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-amine;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid?
tert-butyl N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]carbamate;4-chlorobenzoic acid;bis(4-chloro-N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide);4-chloro-N-[(2R)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-amine;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid has a molecular weight of 2323.44 g/mol, XLogP of 32.85, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]carbamate;4-chlorobenzoic acid;bis(4-chloro-N-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide);4-chloro-N-[(2R)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]benzamide;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-amine;(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 158097783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).