15-chloro-4-ethyl-32-fluoro-13-methyl-1,3,5,9,21,22,23-heptazahexacyclo[24.3.1.16,10.121,24.02,7.011,16]dotriaconta-2,4,6(32),7,9,11(16),12,14,22,24(31)-decaene

C28H31ClFN7 — CID 170957312

IUPAC15-chloro-4-ethyl-32-fluoro-13-methyl-1,3,5,9,21,22,23-heptazahexacyclo[24.3.1.16,10.121,24.02,7.011,16]dotriaconta-2,4,6(32),7,9,11(16),12,14,22,24(31)-decaene
SMILESCCc1nc2c3cnc(c(F)c3n1)-c1cc(C)cc(Cl)c1CCCCn1cc(nn1)CC1CCCN2C1
InChIInChI=1S/C28H31ClFN7/c1-3-24-32-27-22-14-31-26(25(27)30)21-11-17(2)12-23(29)20(21)8-4-5-10-37-16-19(34-35-37)13-18-7-6-9-36(15-18)28(22)33-24/h11-12,14,16,18H,3-10,13,15H2,1-2H3
InChIKeyWSBJMFLGBQOXPD-UHFFFAOYSA-N
MW520.06 g/mol
LogP5.74
Rot. Bonds1

About 15-chloro-4-ethyl-32-fluoro-13-methyl-1,3,5,9,21,22,23-heptazahexacyclo[24.3.1.16,10.121,24.02,7.011,16]dotriaconta-2,4,6(32),7,9,11(16),12,14,22,24(31)-decaene

15-chloro-4-ethyl-32-fluoro-13-methyl-1,3,5,9,21,22,23-heptazahexacyclo[24.3.1.16,10.121,24.02,7.011,16]dotriaconta-2,4,6(32),7,9,11(16),12,14,22,24(31)-decaene (PubChem CID 170957312) has the molecular formula C28H31ClFN7 and a molecular weight of 520.06 g/mol. Its IUPAC name is 15-chloro-4-ethyl-32-fluoro-13-methyl-1,3,5,9,21,22,23-heptazahexacyclo[24.3.1.16,10.121,24.02,7.011,16]dotriaconta-2,4,6(32),7,9,11(16),12,14,22,24(31)-decaene.

Molecular Properties

Compound Name15-chloro-4-ethyl-32-fluoro-13-methyl-1,3,5,9,21,22,23-heptazahexacyclo[24.3.1.16,10.121,24.02,7.011,16]dotriaconta-2,4,6(32),7,9,11(16),12,14,22,24(31)-decaene
PubChem CID170957312
Molecular FormulaC28H31ClFN7
Molecular Weight520.06 g/mol
Exact Mass519.23
IUPAC Name15-chloro-4-ethyl-32-fluoro-13-methyl-1,3,5,9,21,22,23-heptazahexacyclo[24.3.1.16,10.121,24.02,7.011,16]dotriaconta-2,4,6(32),7,9,11(16),12,14,22,24(31)-decaene
SMILESCCc1nc2c3cnc(c(F)c3n1)-c1cc(C)cc(Cl)c1CCCCn1cc(nn1)CC1CCCN2C1
InChIInChI=1S/C28H31ClFN7/c1-3-24-32-27-22-14-31-26(25(27)30)21-11-17(2)12-23(29)20(21)8-4-5-10-37-16-19(34-35-37)13-18-7-6-9-36(15-18)28(22)33-24/h11-12,14,16,18H,3-10,13,15H2,1-2H3
InChIKeyWSBJMFLGBQOXPD-UHFFFAOYSA-N
XLogP5.74
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.06
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 15-chloro-4-ethyl-32-fluoro-13-methyl-1,3,5,9,21,22,23-heptazahexacyclo[24.3.1.16,10.121,24.02,7.011,16]dotriaconta-2,4,6(32),7,9,11(16),12,14,22,24(31)-decaene with MolForge

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Related Compounds

15-chloro-4-ethyl-31-fluoro-13-methyl-1,3,5,9,22,30-hexazahexacyclo[23.3.1.16,10.120,23.02,7.011,16]hentriaconta-2,4,6(31),7,9,11(16),12,14,20(30),22-decaene;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170957217
15-chloro-4-ethyl-30-fluoro-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine
CID 170957511
15-chloro-4-ethyl-30-fluoro-13-methyl-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaene;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 170957327
15-chloro-4-ethyl-30-fluoro-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170957392
15-chloro-29-fluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-1,3,5,9-tetrazapentacyclo[22.3.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-13-ol
CID 170957487
9-chloro-26-ethyl-32-fluoro-15-methylidene-5,6,16,23,25,27,31-heptazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaene;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170957494
ethane;ethylcyclobutane;2-ethyl-7-(8-ethyl-7-fluoro-3-methyl-5,6-dihydronaphthalen-1-yl)-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine;N-methylethanamine
CID 164534447
15-chloro-31-fluoro-4-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-21-oxa-1,3,5,9,22,30-hexazahexacyclo[23.3.1.16,10.120,23.02,7.011,16]hentriaconta-2,4,6(31),7,9,11(16),12,14,20(30),22-decaen-13-ol
CID 170957208
11-chloro-30-fluoro-22-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,4,17,21,23,25,31-heptazahexacyclo[23.3.1.12,5.116,20.010,15.019,24]hentriaconta-3,5(31),10(15),11,13,16,18,20(30),21,23-decaen-13-ol
CID 170957167
9-chloro-32-fluoro-26-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-15-methylidene-5,6,16,23,25,27,31-heptazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaene
CID 170957444
15-chloro-29-fluoro-4-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-13-hydroxy-1,3,5,9,21-pentazapentacyclo[22.3.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-20-one
CID 170957463
(3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;propane
CID 171786062

Frequently Asked Questions

What is the IUPAC name of 15-chloro-4-ethyl-32-fluoro-13-methyl-1,3,5,9,21,22,23-heptazahexacyclo[24.3.1.16,10.121,24.02,7.011,16]dotriaconta-2,4,6(32),7,9,11(16),12,14,22,24(31)-decaene?
The IUPAC name of 15-chloro-4-ethyl-32-fluoro-13-methyl-1,3,5,9,21,22,23-heptazahexacyclo[24.3.1.16,10.121,24.02,7.011,16]dotriaconta-2,4,6(32),7,9,11(16),12,14,22,24(31)-decaene (CID 170957312) is 15-chloro-4-ethyl-32-fluoro-13-methyl-1,3,5,9,21,22,23-heptazahexacyclo[24.3.1.16,10.121,24.02,7.011,16]dotriaconta-2,4,6(32),7,9,11(16),12,14,22,24(31)-decaene.
What is the SMILES notation for 15-chloro-4-ethyl-32-fluoro-13-methyl-1,3,5,9,21,22,23-heptazahexacyclo[24.3.1.16,10.121,24.02,7.011,16]dotriaconta-2,4,6(32),7,9,11(16),12,14,22,24(31)-decaene?
The canonical SMILES for 15-chloro-4-ethyl-32-fluoro-13-methyl-1,3,5,9,21,22,23-heptazahexacyclo[24.3.1.16,10.121,24.02,7.011,16]dotriaconta-2,4,6(32),7,9,11(16),12,14,22,24(31)-decaene is CCc1nc2c3cnc(c(F)c3n1)-c1cc(C)cc(Cl)c1CCCCn1cc(nn1)CC1CCCN2C1.
What is the InChIKey of 15-chloro-4-ethyl-32-fluoro-13-methyl-1,3,5,9,21,22,23-heptazahexacyclo[24.3.1.16,10.121,24.02,7.011,16]dotriaconta-2,4,6(32),7,9,11(16),12,14,22,24(31)-decaene?
The InChIKey is WSBJMFLGBQOXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN7/c1-3-24-32-27-22-14-31-26(25(27)30)21-11-17(2)12-23(29)20(21)8-4-5-10-37-16-19(34-35-37)13-18-7-6-9-36(15-18)28(22)33-24/h11-12,14,16,18H,3-10,13,15H2,1-2H3.
What are the key properties of 15-chloro-4-ethyl-32-fluoro-13-methyl-1,3,5,9,21,22,23-heptazahexacyclo[24.3.1.16,10.121,24.02,7.011,16]dotriaconta-2,4,6(32),7,9,11(16),12,14,22,24(31)-decaene?
15-chloro-4-ethyl-32-fluoro-13-methyl-1,3,5,9,21,22,23-heptazahexacyclo[24.3.1.16,10.121,24.02,7.011,16]dotriaconta-2,4,6(32),7,9,11(16),12,14,22,24(31)-decaene has a molecular weight of 520.06 g/mol, XLogP of 5.74, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-4-ethyl-32-fluoro-13-methyl-1,3,5,9,21,22,23-heptazahexacyclo[24.3.1.16,10.121,24.02,7.011,16]dotriaconta-2,4,6(32),7,9,11(16),12,14,22,24(31)-decaene is sourced from PubChem (CID 170957312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).