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

C34H42ClF2N5O — CID 170957487

IUPAC15-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
SMILESOc1cc(Cl)c2c(c1)-c1ncc3c(nc(CCC45CCCN4CC(F)C5)nc3c1F)N1CCCC(CCCCCCC2)C1
InChIInChI=1S/C34H42ClF2N5O/c35-28-17-24(43)16-26-25(28)10-5-3-1-2-4-8-22-9-6-14-41(20-22)33-27-19-38-31(26)30(37)32(27)39-29(40-33)11-13-34-12-7-15-42(34)21-23(36)18-34/h16-17,19,22-23,43H,1-15,18,20-21H2
InChIKeySAWIXRZTEQCGQC-UHFFFAOYSA-N
MW610.19 g/mol
LogP7.81
Rot. Bonds3

About 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

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 (PubChem CID 170957487) has the molecular formula C34H42ClF2N5O and a molecular weight of 610.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID170957487
Molecular FormulaC34H42ClF2N5O
Molecular Weight610.19 g/mol
Exact Mass609.30
IUPAC Name15-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
SMILESOc1cc(Cl)c2c(c1)-c1ncc3c(nc(CCC45CCCN4CC(F)C5)nc3c1F)N1CCCC(CCCCCCC2)C1
InChIInChI=1S/C34H42ClF2N5O/c35-28-17-24(43)16-26-25(28)10-5-3-1-2-4-8-22-9-6-14-41(20-22)33-27-19-38-31(26)30(37)32(27)39-29(40-33)11-13-34-12-7-15-42(34)21-23(36)18-34/h16-17,19,22-23,43H,1-15,18,20-21H2
InChIKeySAWIXRZTEQCGQC-UHFFFAOYSA-N
XLogP7.81
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.19
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-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
15-chloro-29-fluoro-4-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-octaene-13,24-diol
CID 170957381
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
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
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
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-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
11-chloro-30-fluoro-22-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-31-oxa-5,17,21,23,25-pentazaheptacyclo[23.3.1.11,3.14,7.116,20.010,15.019,24]dotriaconta-4,6,10(15),11,13,16,18,20(30),21,23-decaene-3,13-diol
CID 178017945
(23R)-29-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-19,22-dioxa-1,3,5,9-tetrazapentacyclo[21.4.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-13-ol
CID 177062811
(17Z)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(methylideneamino)-19-oxa-3,7,9,11,18-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,17,22,24,26,28-undecaen-28-ol
CID 170957338

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1cc(Cl)c2c(c1)-c1ncc3c(nc(CCC45CCCN4CC(F)C5)nc3c1F)N1CCCC(CCCCCCC2)C1.
What is the InChIKey of 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?
The InChIKey is SAWIXRZTEQCGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClF2N5O/c35-28-17-24(43)16-26-25(28)10-5-3-1-2-4-8-22-9-6-14-41(20-22)33-27-19-38-31(26)30(37)32(27)39-29(40-33)11-13-34-12-7-15-42(34)21-23(36)18-34/h16-17,19,22-23,43H,1-15,18,20-21H2.
What are the key properties of 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?
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 has a molecular weight of 610.19 g/mol, XLogP of 7.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170957487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).