9-chloro-32-fluoro-26-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,16,23,25,27-hexazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(32),2,4,7,9,24,26,28,30-nonaen-15-one

C35H40ClF2N7O2 — CID 170957475

IUPAC9-chloro-32-fluoro-26-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,16,23,25,27-hexazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(32),2,4,7,9,24,26,28,30-nonaen-15-one
SMILESO=C1CCCCc2c(Cl)cc3[nH]ncc3c2-c2ccc3c(nc(OCC45CCCN4CC(F)C5)nc3c2F)N2CCCC(CCN1)C2
InChIInChI=1S/C35H40ClF2N7O2/c36-27-15-28-26(17-40-43-28)30-23(27)6-1-2-7-29(46)39-12-10-21-5-3-13-44(18-21)33-25-9-8-24(30)31(38)32(25)41-34(42-33)47-20-35-11-4-14-45(35)19-22(37)16-35/h8-9,15,17,21-22H,1-7,10-14,16,18-20H2,(H,39,46)(H,40,43)
InChIKeyIEPIVZZSQBICBT-UHFFFAOYSA-N
MW664.20 g/mol
LogP6.37
Rot. Bonds3

About 9-chloro-32-fluoro-26-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,16,23,25,27-hexazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(32),2,4,7,9,24,26,28,30-nonaen-15-one

9-chloro-32-fluoro-26-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,16,23,25,27-hexazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(32),2,4,7,9,24,26,28,30-nonaen-15-one (PubChem CID 170957475) has the molecular formula C35H40ClF2N7O2 and a molecular weight of 664.20 g/mol. Its IUPAC name is 9-chloro-32-fluoro-26-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,16,23,25,27-hexazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(32),2,4,7,9,24,26,28,30-nonaen-15-one.

Molecular Properties

Compound Name9-chloro-32-fluoro-26-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,16,23,25,27-hexazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(32),2,4,7,9,24,26,28,30-nonaen-15-one
PubChem CID170957475
Molecular FormulaC35H40ClF2N7O2
Molecular Weight664.20 g/mol
Exact Mass663.29
IUPAC Name9-chloro-32-fluoro-26-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,16,23,25,27-hexazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(32),2,4,7,9,24,26,28,30-nonaen-15-one
SMILESO=C1CCCCc2c(Cl)cc3[nH]ncc3c2-c2ccc3c(nc(OCC45CCCN4CC(F)C5)nc3c2F)N2CCCC(CCN1)C2
InChIInChI=1S/C35H40ClF2N7O2/c36-27-15-28-26(17-40-43-28)30-23(27)6-1-2-7-29(46)39-12-10-21-5-3-13-44(18-21)33-25-9-8-24(30)31(38)32(25)41-34(42-33)47-20-35-11-4-14-45(35)19-22(37)16-35/h8-9,15,17,21-22H,1-7,10-14,16,18-20H2,(H,39,46)(H,40,43)
InChIKeyIEPIVZZSQBICBT-UHFFFAOYSA-N
XLogP6.37
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.20
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-chloro-32-fluoro-26-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,16,23,25,27-hexazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(32),2,4,7,9,24,26,28,30-nonaen-15-one with MolForge

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Related Compounds

18-chloro-33-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6,8,10(33),11,13,16,18-nonaen-24-one
CID 170957224
13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,22-tetrazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6,8,10(30),11,13,15-octaen-21-one
CID 170957232
18-chloro-33-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-29-oxa-1,3,5,9,14,15,25-heptazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11,13,16,18-nonaen-24-one
CID 170957242
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
7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline
CID 170945696
(17S,19R)-9-chloro-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-19-hydroxy-5,6,16,21,23,25,29-heptazahexacyclo[24.3.1.117,21.02,10.03,7.022,27]hentriaconta-1(29),2,4,7,9,22,24,26(30),27-nonaen-15-one
CID 172637890
(17R)-9-chloro-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16,18-dioxa-5,6,21,23,25,29-hexazahexacyclo[24.3.1.117,21.02,10.03,7.022,27]hentriaconta-1(29),2,4,7,9,22,24,26(30),27-nonaene
CID 177285038
(25R)-13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11,13,15-octaen-21-one
CID 170957383
(11R,13S,18S)-9-chloro-31-fluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-oxa-5,6,22,24,26,30-hexazaheptacyclo[25.3.1.118,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaene
CID 177330272
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
(26S)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-25,28-dioxa-1,3,5,9,14,15,23-heptazahexacyclo[24.4.1.16,10.02,7.011,19.012,16]dotriaconta-2,4,6(32),7,9,11,13,16,18-nonaen-24-one
CID 177330395
(26R)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-23,25,28-trioxa-1,3,5,9,14,15-hexazahexacyclo[24.4.1.16,10.02,7.011,19.012,16]dotriaconta-2,4,6(32),7,9,11,13,16,18-nonaen-24-one
CID 172637904

Frequently Asked Questions

What is the IUPAC name of 9-chloro-32-fluoro-26-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,16,23,25,27-hexazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(32),2,4,7,9,24,26,28,30-nonaen-15-one?
The IUPAC name of 9-chloro-32-fluoro-26-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,16,23,25,27-hexazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(32),2,4,7,9,24,26,28,30-nonaen-15-one (CID 170957475) is 9-chloro-32-fluoro-26-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,16,23,25,27-hexazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(32),2,4,7,9,24,26,28,30-nonaen-15-one.
What is the SMILES notation for 9-chloro-32-fluoro-26-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,16,23,25,27-hexazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(32),2,4,7,9,24,26,28,30-nonaen-15-one?
The canonical SMILES for 9-chloro-32-fluoro-26-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,16,23,25,27-hexazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(32),2,4,7,9,24,26,28,30-nonaen-15-one is O=C1CCCCc2c(Cl)cc3[nH]ncc3c2-c2ccc3c(nc(OCC45CCCN4CC(F)C5)nc3c2F)N2CCCC(CCN1)C2.
What is the InChIKey of 9-chloro-32-fluoro-26-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,16,23,25,27-hexazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(32),2,4,7,9,24,26,28,30-nonaen-15-one?
The InChIKey is IEPIVZZSQBICBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClF2N7O2/c36-27-15-28-26(17-40-43-28)30-23(27)6-1-2-7-29(46)39-12-10-21-5-3-13-44(18-21)33-25-9-8-24(30)31(38)32(25)41-34(42-33)47-20-35-11-4-14-45(35)19-22(37)16-35/h8-9,15,17,21-22H,1-7,10-14,16,18-20H2,(H,39,46)(H,40,43).
What are the key properties of 9-chloro-32-fluoro-26-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,16,23,25,27-hexazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(32),2,4,7,9,24,26,28,30-nonaen-15-one?
9-chloro-32-fluoro-26-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,16,23,25,27-hexazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(32),2,4,7,9,24,26,28,30-nonaen-15-one has a molecular weight of 664.20 g/mol, XLogP of 6.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-32-fluoro-26-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,16,23,25,27-hexazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(32),2,4,7,9,24,26,28,30-nonaen-15-one is sourced from PubChem (CID 170957475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).