9-chloro-32-fluoro-26-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-18-methyl-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one

C34H38ClFN8O3 — CID 177330767

IUPAC9-chloro-32-fluoro-26-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-18-methyl-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one
SMILESCN1C(=O)OCCC2CC2c2c(Cl)cc3[nH]ncc3c2-c2ncc3c(nc(OCC45CCCN4CCC5)nc3c2F)N2CCCC1C2
InChIInChI=1S/C34H38ClFN8O3/c1-42-20-5-2-9-43(17-20)31-23-15-37-30(28(36)29(23)39-32(40-31)47-18-34-7-3-10-44(34)11-4-8-34)27-22-16-38-41-25(22)14-24(35)26(27)21-13-19(21)6-12-46-33(42)45/h14-16,19-21H,2-13,17-18H2,1H3,(H,38,41)
InChIKeyIQFNHRCGDMOXDA-UHFFFAOYSA-N
MW661.18 g/mol
LogP5.91
Rot. Bonds3

About 9-chloro-32-fluoro-26-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-18-methyl-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one

9-chloro-32-fluoro-26-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-18-methyl-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one (PubChem CID 177330767) has the molecular formula C34H38ClFN8O3 and a molecular weight of 661.18 g/mol. Its IUPAC name is 9-chloro-32-fluoro-26-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-18-methyl-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one.

Molecular Properties

Compound Name9-chloro-32-fluoro-26-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-18-methyl-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one
PubChem CID177330767
Molecular FormulaC34H38ClFN8O3
Molecular Weight661.18 g/mol
Exact Mass660.27
IUPAC Name9-chloro-32-fluoro-26-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-18-methyl-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one
SMILESCN1C(=O)OCCC2CC2c2c(Cl)cc3[nH]ncc3c2-c2ncc3c(nc(OCC45CCCN4CCC5)nc3c2F)N2CCCC1C2
InChIInChI=1S/C34H38ClFN8O3/c1-42-20-5-2-9-43(17-20)31-23-15-37-30(28(36)29(23)39-32(40-31)47-18-34-7-3-10-44(34)11-4-8-34)27-22-16-38-41-25(22)14-24(35)26(27)21-13-19(21)6-12-46-33(42)45/h14-16,19-21H,2-13,17-18H2,1H3,(H,38,41)
InChIKeyIQFNHRCGDMOXDA-UHFFFAOYSA-N
XLogP5.91
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.18
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-chloro-32-fluoro-26-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-18-methyl-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one with MolForge

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Related Compounds

(11S,13S,19R,21S)-9-chloro-21,32-difluoro-26-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one
CID 177330401
(13S,19S,20R)-9-chloro-20,31-difluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one
CID 177330289
(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
(19R)-9-chloro-31-fluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-19-(fluoromethyl)-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one
CID 177330505
30-fluoro-24-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-5,6,16,21,23,25,29-heptazaheptacyclo[24.3.1.117,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaene
CID 177330375
(11R,13R,19R)-9-chloro-31-fluoro-25-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one
CID 177330513
(11S,13S,19R)-9-chloro-25-[[(1S)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-31-fluoro-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one
CID 177330626
(1S,3R,7R,9S,32S)-11-chloro-34-fluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxa-14,15,20,24,26,28-hexazanonacyclo[26.4.1.119,23.01,31.03,32.07,9.010,18.013,17.022,27]tetratriaconta-10,12,15,17,19,21,23(34),24,26-nonaen-3-ol
CID 177330100
(11R,13S,18R)-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9,18-dimethyl-15-oxa-5,6,17,21,23,25,29-heptazaheptacyclo[24.3.1.118,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one
CID 177330360
7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 164521637
(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
(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

Frequently Asked Questions

What is the IUPAC name of 9-chloro-32-fluoro-26-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-18-methyl-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one?
The IUPAC name of 9-chloro-32-fluoro-26-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-18-methyl-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one (CID 177330767) is 9-chloro-32-fluoro-26-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-18-methyl-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one.
What is the SMILES notation for 9-chloro-32-fluoro-26-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-18-methyl-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one?
The canonical SMILES for 9-chloro-32-fluoro-26-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-18-methyl-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one is CN1C(=O)OCCC2CC2c2c(Cl)cc3[nH]ncc3c2-c2ncc3c(nc(OCC45CCCN4CCC5)nc3c2F)N2CCCC1C2.
What is the InChIKey of 9-chloro-32-fluoro-26-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-18-methyl-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one?
The InChIKey is IQFNHRCGDMOXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClFN8O3/c1-42-20-5-2-9-43(17-20)31-23-15-37-30(28(36)29(23)39-32(40-31)47-18-34-7-3-10-44(34)11-4-8-34)27-22-16-38-41-25(22)14-24(35)26(27)21-13-19(21)6-12-46-33(42)45/h14-16,19-21H,2-13,17-18H2,1H3,(H,38,41).
What are the key properties of 9-chloro-32-fluoro-26-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-18-methyl-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one?
9-chloro-32-fluoro-26-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-18-methyl-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one has a molecular weight of 661.18 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-32-fluoro-26-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-18-methyl-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one is sourced from PubChem (CID 177330767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).