(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

C31H32ClF3N8O3 — CID 177330626

IUPAC(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
SMILESCN(C)C[C@]1(COc2nc3c4cnc(c(F)c4n2)-c2c(c(Cl)cc4[nH]ncc24)[C@H]2C[C@H]2CCOC(=O)N[C@@H]2CCN3C2)CC1(F)F
InChIInChI=1S/C31H32ClF3N8O3/c1-42(2)13-30(12-31(30,34)35)14-46-28-39-25-19-9-36-26(24(25)33)23-18-10-37-41-21(18)8-20(32)22(23)17-7-15(17)4-6-45-29(44)38-16-3-5-43(11-16)27(19)40-28/h8-10,15-17H,3-7,11-14H2,1-2H3,(H,37,41)(H,38,44)/t15-,16-,17+,30+/m1/s1
InChIKeyKIEDXOXEJOZZSB-FXFDNYQKSA-N
MW657.10 g/mol
LogP5.14
Rot. Bonds5

About (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

(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 (PubChem CID 177330626) has the molecular formula C31H32ClF3N8O3 and a molecular weight of 657.10 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177330626
Molecular FormulaC31H32ClF3N8O3
Molecular Weight657.10 g/mol
Exact Mass656.22
IUPAC Name(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
SMILESCN(C)C[C@]1(COc2nc3c4cnc(c(F)c4n2)-c2c(c(Cl)cc4[nH]ncc24)[C@H]2C[C@H]2CCOC(=O)N[C@@H]2CCN3C2)CC1(F)F
InChIInChI=1S/C31H32ClF3N8O3/c1-42(2)13-30(12-31(30,34)35)14-46-28-39-25-19-9-36-26(24(25)33)23-18-10-37-41-21(18)8-20(32)22(23)17-7-15(17)4-6-45-29(44)38-16-3-5-43(11-16)27(19)40-28/h8-10,15-17H,3-7,11-14H2,1-2H3,(H,37,41)(H,38,44)/t15-,16-,17+,30+/m1/s1
InChIKeyKIEDXOXEJOZZSB-FXFDNYQKSA-N
XLogP5.14
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.10
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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,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
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
(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
(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
24-(3-azabicyclo[5.1.0]octan-7-ylmethoxy)-30-fluoro-9-methyl-15-oxa-5,6,17,21,23,25,29-heptazahexacyclo[24.3.1.118,21.02,10.03,7.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one
CID 177330699
(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
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,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
(8R,10R,16R)-6-chloro-28-fluoro-22-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-methyl-13-oxa-15,19,21,23,27-pentazahexacyclo[22.3.1.116,19.02,7.08,10.020,25]nonacosa-1(27),2(7),3,5,20,22,24(28),25-octaen-14-one
CID 178018042

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)C[C@]1(COc2nc3c4cnc(c(F)c4n2)-c2c(c(Cl)cc4[nH]ncc24)[C@H]2C[C@H]2CCOC(=O)N[C@@H]2CCN3C2)CC1(F)F.
What is the InChIKey of (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?
The InChIKey is KIEDXOXEJOZZSB-FXFDNYQKSA-N. The full InChI is InChI=1S/C31H32ClF3N8O3/c1-42(2)13-30(12-31(30,34)35)14-46-28-39-25-19-9-36-26(24(25)33)23-18-10-37-41-21(18)8-20(32)22(23)17-7-15(17)4-6-45-29(44)38-16-3-5-43(11-16)27(19)40-28/h8-10,15-17H,3-7,11-14H2,1-2H3,(H,37,41)(H,38,44)/t15-,16-,17+,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 657.10 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177330626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).