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

C38H51ClF2N8 — CID 170957494

IUPAC9-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
SMILESC=C1CCCCc2c(Cl)cc3[nH]ncc3c2-c2ncc3c(nc(CC)nc3c2F)N2CCCC(CCN1)C2.CC.FC1CC2CCCN2C1
InChIInChI=1S/C29H33ClFN7.C7H12FN.C2H6/c1-3-24-35-27-21-14-33-28(26(27)31)25-19(22(30)13-23-20(25)15-34-37-23)9-5-4-7-17(2)32-11-10-18-8-6-12-38(16-18)29(21)36-24;8-6-4-7-2-1-3-9(7)5-6;1-2/h13-15,18,32H,2-12,16H2,1H3,(H,34,37);6-7H,1-5H2;1-2H3
InChIKeyCSHUNDVUHPVRNU-UHFFFAOYSA-N
MW693.33 g/mol
LogP8.58
Rot. Bonds1

About 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

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 (PubChem CID 170957494) has the molecular formula C38H51ClF2N8 and a molecular weight of 693.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID170957494
Molecular FormulaC38H51ClF2N8
Molecular Weight693.33 g/mol
Exact Mass692.39
IUPAC Name9-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
SMILESC=C1CCCCc2c(Cl)cc3[nH]ncc3c2-c2ncc3c(nc(CC)nc3c2F)N2CCCC(CCN1)C2.CC.FC1CC2CCCN2C1
InChIInChI=1S/C29H33ClFN7.C7H12FN.C2H6/c1-3-24-35-27-21-14-33-28(26(27)31)25-19(22(30)13-23-20(25)15-34-37-23)9-5-4-7-17(2)32-11-10-18-8-6-12-38(16-18)29(21)36-24;8-6-4-7-2-1-3-9(7)5-6;1-2/h13-15,18,32H,2-12,16H2,1H3,(H,34,37);6-7H,1-5H2;1-2H3
InChIKeyCSHUNDVUHPVRNU-UHFFFAOYSA-N
XLogP8.58
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.33
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-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-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-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
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
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
(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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CCCCc2c(Cl)cc3[nH]ncc3c2-c2ncc3c(nc(CC)nc3c2F)N2CCCC(CCN1)C2.CC.FC1CC2CCCN2C1.
What is the InChIKey of 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?
The InChIKey is CSHUNDVUHPVRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN7.C7H12FN.C2H6/c1-3-24-35-27-21-14-33-28(26(27)31)25-19(22(30)13-23-20(25)15-34-37-23)9-5-4-7-17(2)32-11-10-18-8-6-12-38(16-18)29(21)36-24;8-6-4-7-2-1-3-9(7)5-6;1-2/h13-15,18,32H,2-12,16H2,1H3,(H,34,37);6-7H,1-5H2;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 693.33 g/mol, XLogP of 8.58, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170957494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).