32-fluoro-13-methylspiro[5,7,13,17,20,24,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8(32),9,11,25,28-nonaene-18,1'-cyclopropane]-19-one

C28H33FN8O — CID 118429625

IUPAC32-fluoro-13-methylspiro[5,7,13,17,20,24,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8(32),9,11,25,28-nonaene-18,1'-cyclopropane]-19-one
SMILESCN1c2cccc(c2F)Nc2cc(ccn2)-c2cnc(nc2)NCCCNC(=O)C2(CC2)N2CCC1CC2
InChIInChI=1S/C28H33FN8O/c1-36-21-7-14-37(15-8-21)28(9-10-28)26(38)31-11-3-12-32-27-33-17-20(18-34-27)19-6-13-30-24(16-19)35-22-4-2-5-23(36)25(22)29/h2,4-6,13,16-18,21H,3,7-12,14-15H2,1H3,(H,30,35)(H,31,38)(H,32,33,34)
InChIKeyZXGFBSJHKGGYAR-UHFFFAOYSA-N
MW516.63 g/mol
LogP3.79
Rot. Bonds

About 32-fluoro-13-methylspiro[5,7,13,17,20,24,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8(32),9,11,25,28-nonaene-18,1'-cyclopropane]-19-one

32-fluoro-13-methylspiro[5,7,13,17,20,24,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8(32),9,11,25,28-nonaene-18,1'-cyclopropane]-19-one (PubChem CID 118429625) has the molecular formula C28H33FN8O and a molecular weight of 516.63 g/mol. Its IUPAC name is 32-fluoro-13-methylspiro[5,7,13,17,20,24,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8(32),9,11,25,28-nonaene-18,1'-cyclopropane]-19-one.

Molecular Properties

Compound Name32-fluoro-13-methylspiro[5,7,13,17,20,24,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8(32),9,11,25,28-nonaene-18,1'-cyclopropane]-19-one
PubChem CID118429625
Molecular FormulaC28H33FN8O
Molecular Weight516.63 g/mol
Exact Mass516.28
IUPAC Name32-fluoro-13-methylspiro[5,7,13,17,20,24,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8(32),9,11,25,28-nonaene-18,1'-cyclopropane]-19-one
SMILESCN1c2cccc(c2F)Nc2cc(ccn2)-c2cnc(nc2)NCCCNC(=O)C2(CC2)N2CCC1CC2
InChIInChI=1S/C28H33FN8O/c1-36-21-7-14-37(15-8-21)28(9-10-28)26(38)31-11-3-12-32-27-33-17-20(18-34-27)19-6-13-30-24(16-19)35-22-4-2-5-23(36)25(22)29/h2,4-6,13,16-18,21H,3,7-12,14-15H2,1H3,(H,30,35)(H,31,38)(H,32,33,34)
InChIKeyZXGFBSJHKGGYAR-UHFFFAOYSA-N
XLogP3.79
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 32-fluoro-13-methylspiro[5,7,13,17,20,24,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8(32),9,11,25,28-nonaene-18,1'-cyclopropane]-19-one with MolForge

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Related Compounds

25-methylspiro[13-oxa-5,7,17,20,27,29,32-heptazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaene-18,1'-cyclopropane]-19-one
CID 123193093
25-hydroxy-13-methylspiro[5,7,14,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene-18,1'-cyclopropane]-19-one
CID 118429464
25-hydroxy-13-methyl-5,7,13,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaen-19-one
CID 126492674
26-hydroxy-13-methylspiro[5,7,14,17,21,28,30,33-octazahexacyclo[27.2.2.214,17.12,6.18,12.024,28]heptatriaconta-1(31),2(37),3,5,8,10,12(36),29,32-nonaene-18,1'-cyclopropane]-19-one
CID 123257333
(2R,5S)-2-[4-(4-fluorophenyl)-2-pyridinyl]-1-oxa-9-azaspiro[4.5]decan-10-one
CID 121257750
(6R,11S)-8-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one
CID 163314770
(2S,5R)-2-[4-(4-fluorophenyl)-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one
CID 118293837
(6R,11S)-11-hydroxy-8-(4-methoxypyridine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one
CID 164699891
(2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride
CID 71621060
(6R,11S)-11-hydroxy-8-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 163311348
5-amino-15-methyl-4,8,15,19,26-pentazatetracyclo[19.3.1.12,6.09,14]hexacosa-1(25),2,4,6(26),9,11,13,21,23-nonaene-7,20-dione
CID 165018618
(6R,11S)-8-[(2,3-difluoro-4-methylphenyl)methyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one
CID 164698502

Frequently Asked Questions

What is the IUPAC name of 32-fluoro-13-methylspiro[5,7,13,17,20,24,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8(32),9,11,25,28-nonaene-18,1'-cyclopropane]-19-one?
The IUPAC name of 32-fluoro-13-methylspiro[5,7,13,17,20,24,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8(32),9,11,25,28-nonaene-18,1'-cyclopropane]-19-one (CID 118429625) is 32-fluoro-13-methylspiro[5,7,13,17,20,24,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8(32),9,11,25,28-nonaene-18,1'-cyclopropane]-19-one.
What is the SMILES notation for 32-fluoro-13-methylspiro[5,7,13,17,20,24,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8(32),9,11,25,28-nonaene-18,1'-cyclopropane]-19-one?
The canonical SMILES for 32-fluoro-13-methylspiro[5,7,13,17,20,24,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8(32),9,11,25,28-nonaene-18,1'-cyclopropane]-19-one is CN1c2cccc(c2F)Nc2cc(ccn2)-c2cnc(nc2)NCCCNC(=O)C2(CC2)N2CCC1CC2.
What is the InChIKey of 32-fluoro-13-methylspiro[5,7,13,17,20,24,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8(32),9,11,25,28-nonaene-18,1'-cyclopropane]-19-one?
The InChIKey is ZXGFBSJHKGGYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O/c1-36-21-7-14-37(15-8-21)28(9-10-28)26(38)31-11-3-12-32-27-33-17-20(18-34-27)19-6-13-30-24(16-19)35-22-4-2-5-23(36)25(22)29/h2,4-6,13,16-18,21H,3,7-12,14-15H2,1H3,(H,30,35)(H,31,38)(H,32,33,34).
What are the key properties of 32-fluoro-13-methylspiro[5,7,13,17,20,24,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8(32),9,11,25,28-nonaene-18,1'-cyclopropane]-19-one?
32-fluoro-13-methylspiro[5,7,13,17,20,24,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8(32),9,11,25,28-nonaene-18,1'-cyclopropane]-19-one has a molecular weight of 516.63 g/mol, XLogP of 3.79, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 32-fluoro-13-methylspiro[5,7,13,17,20,24,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8(32),9,11,25,28-nonaene-18,1'-cyclopropane]-19-one is sourced from PubChem (CID 118429625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).