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

C35H45ClF2N6O — CID 170957392

IUPAC15-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
SMILESC=C1CCCCc2c(Cl)cc(O)cc2-c2ncc3c(nc(CC)nc3c2F)N2CCCC(CCN1)C2.FC1CC2CCCN2C1
InChIInChI=1S/C28H33ClFN5O.C7H12FN/c1-3-24-33-27-22-15-32-26(25(27)30)21-13-19(36)14-23(29)20(21)9-5-4-7-17(2)31-11-10-18-8-6-12-35(16-18)28(22)34-24;8-6-4-7-2-1-3-9(7)5-6/h13-15,18,31,36H,2-12,16H2,1H3;6-7H,1-5H2
InChIKeyOIXMCUVLAABXDZ-UHFFFAOYSA-N
MW639.24 g/mol
LogP7.38
Rot. Bonds1

About 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

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 (PubChem CID 170957392) has the molecular formula C35H45ClF2N6O and a molecular weight of 639.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID170957392
Molecular FormulaC35H45ClF2N6O
Molecular Weight639.24 g/mol
Exact Mass638.33
IUPAC Name15-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
SMILESC=C1CCCCc2c(Cl)cc(O)cc2-c2ncc3c(nc(CC)nc3c2F)N2CCCC(CCN1)C2.FC1CC2CCCN2C1
InChIInChI=1S/C28H33ClFN5O.C7H12FN/c1-3-24-33-27-22-15-32-26(25(27)30)21-13-19(36)14-23(29)20(21)9-5-4-7-17(2)31-11-10-18-8-6-12-35(16-18)28(22)34-24;8-6-4-7-2-1-3-9(7)5-6/h13-15,18,31,36H,2-12,16H2,1H3;6-7H,1-5H2
InChIKeyOIXMCUVLAABXDZ-UHFFFAOYSA-N
XLogP7.38
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.24
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-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
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
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
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-17,17,30-trifluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-25-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-octaen-13-ol
CID 170957337
24,33-difluoro-8-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-19-methylidene-7,9,11,18-tetrazahexacyclo[21.7.1.12,6.111,15.05,10.027,31]tritriaconta-1(31),2(33),3,5,7,9,23,25,27,29-decaen-29-ol
CID 170957373
11-chloro-30-fluoro-22-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,4,17,21,23,25,31-heptazahexacyclo[23.3.1.12,5.116,20.010,15.019,24]hentriaconta-3,5(31),10(15),11,13,16,18,20(30),21,23-decaen-13-ol
CID 170957167
15-chloro-31-fluoro-4-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-21-oxa-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-decaen-13-ol
CID 170957208

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CCCCc2c(Cl)cc(O)cc2-c2ncc3c(nc(CC)nc3c2F)N2CCCC(CCN1)C2.FC1CC2CCCN2C1.
What is the InChIKey of 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?
The InChIKey is OIXMCUVLAABXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN5O.C7H12FN/c1-3-24-33-27-22-15-32-26(25(27)30)21-13-19(36)14-23(29)20(21)9-5-4-7-17(2)31-11-10-18-8-6-12-35(16-18)28(22)34-24;8-6-4-7-2-1-3-9(7)5-6/h13-15,18,31,36H,2-12,16H2,1H3;6-7H,1-5H2.
What are the key properties of 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?
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 has a molecular weight of 639.24 g/mol, XLogP of 7.38, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170957392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).