(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

C35H36ClF2N7O3 — CID 177330100

IUPAC(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
SMILESO[C@@]12COC[C@@H]3C[C@@H]3c3c(Cl)cc4[nH]ncc4c3-c3ncc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N3CCC4[C@H]1[C@]4(C3)C2
InChIInChI=1S/C35H36ClF2N7O3/c36-23-7-24-20(10-40-43-24)26-25(23)19-6-17(19)12-47-16-35(46)13-34-14-44(5-2-22(34)30(34)35)31-21-9-39-29(26)27(38)28(21)41-32(42-31)48-15-33-3-1-4-45(33)11-18(37)8-33/h7,9-10,17-19,22,30,46H,1-6,8,11-16H2,(H,40,43)/t17-,18+,19-,22?,30-,33-,34-,35-/m0/s1
InChIKeyZHWVEBVCVFKZAK-AIPDIMKISA-N
MW676.17 g/mol
LogP5.03
Rot. Bonds3

About (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

(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 (PubChem CID 177330100) has the molecular formula C35H36ClF2N7O3 and a molecular weight of 676.17 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177330100
Molecular FormulaC35H36ClF2N7O3
Molecular Weight676.17 g/mol
Exact Mass675.25
IUPAC Name(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
SMILESO[C@@]12COC[C@@H]3C[C@@H]3c3c(Cl)cc4[nH]ncc4c3-c3ncc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N3CCC4[C@H]1[C@]4(C3)C2
InChIInChI=1S/C35H36ClF2N7O3/c36-23-7-24-20(10-40-43-24)26-25(23)19-6-17(19)12-47-16-35(46)13-34-14-44(5-2-22(34)30(34)35)31-21-9-39-29(26)27(38)28(21)41-32(42-31)48-15-33-3-1-4-45(33)11-18(37)8-33/h7,9-10,17-19,22,30,46H,1-6,8,11-16H2,(H,40,43)/t17-,18+,19-,22?,30-,33-,34-,35-/m0/s1
InChIKeyZHWVEBVCVFKZAK-AIPDIMKISA-N
XLogP5.03
TPSA112.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.17
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
9-[7-(6-chloro-5-hydroxy-1H-indazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(methoxymethyl)-6-oxa-9-azaspiro[3.6]decan-2-ol
CID 177330010
(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
4-[7-[6-chloro-5-[(2R)-2-methylcyclopropyl]-1H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-(fluoromethyl)-1,4-oxazepan-6-ol
CID 176769431
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
1-[7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534479
(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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@]12COC[C@@H]3C[C@@H]3c3c(Cl)cc4[nH]ncc4c3-c3ncc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N3CCC4[C@H]1[C@]4(C3)C2.
What is the InChIKey of (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?
The InChIKey is ZHWVEBVCVFKZAK-AIPDIMKISA-N. The full InChI is InChI=1S/C35H36ClF2N7O3/c36-23-7-24-20(10-40-43-24)26-25(23)19-6-17(19)12-47-16-35(46)13-34-14-44(5-2-22(34)30(34)35)31-21-9-39-29(26)27(38)28(21)41-32(42-31)48-15-33-3-1-4-45(33)11-18(37)8-33/h7,9-10,17-19,22,30,46H,1-6,8,11-16H2,(H,40,43)/t17-,18+,19-,22?,30-,33-,34-,35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 676.17 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177330100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).