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

C33H40ClF2N5O3 — CID 170957381

IUPAC15-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
SMILESOc1cc(Cl)c2c(c1)-c1ncc3c(nc(OCC45CCCN4C[C@H](F)C5)nc3c1F)N1CCCC(O)(CCCCCCC2)C1
InChIInChI=1S/C33H40ClF2N5O3/c34-26-15-22(42)14-24-23(26)8-4-2-1-3-5-10-33(43)11-7-12-40(19-33)30-25-17-37-28(24)27(36)29(25)38-31(39-30)44-20-32-9-6-13-41(32)18-21(35)16-32/h14-15,17,21,42-43H,1-13,16,18-20H2/t21-,32?,33?/m1/s1
InChIKeyLMUCAQFRDBCWDQ-IOYTZYHSSA-N
MW628.16 g/mol
LogP6.37
Rot. Bonds3

About 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

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 (PubChem CID 170957381) has the molecular formula C33H40ClF2N5O3 and a molecular weight of 628.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID170957381
Molecular FormulaC33H40ClF2N5O3
Molecular Weight628.16 g/mol
Exact Mass627.28
IUPAC Name15-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
SMILESOc1cc(Cl)c2c(c1)-c1ncc3c(nc(OCC45CCCN4C[C@H](F)C5)nc3c1F)N1CCCC(O)(CCCCCCC2)C1
InChIInChI=1S/C33H40ClF2N5O3/c34-26-15-22(42)14-24-23(26)8-4-2-1-3-5-10-33(43)11-7-12-40(19-33)30-25-17-37-28(24)27(36)29(25)38-31(39-30)44-20-32-9-6-13-41(32)18-21(35)16-32/h14-15,17,21,42-43H,1-13,16,18-20H2/t21-,32?,33?/m1/s1
InChIKeyLMUCAQFRDBCWDQ-IOYTZYHSSA-N
XLogP6.37
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.16
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[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
5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,9-diazaspiro[4.5]decan-9-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 175977162
(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
(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 167468948
(1R,5S,6S)-3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 170714976
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184876
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167468687
1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-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]piperazin-1-yl]-2,2-dihydroxyethanone
CID 170362391

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1cc(Cl)c2c(c1)-c1ncc3c(nc(OCC45CCCN4C[C@H](F)C5)nc3c1F)N1CCCC(O)(CCCCCCC2)C1.
What is the InChIKey of 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?
The InChIKey is LMUCAQFRDBCWDQ-IOYTZYHSSA-N. The full InChI is InChI=1S/C33H40ClF2N5O3/c34-26-15-22(42)14-24-23(26)8-4-2-1-3-5-10-33(43)11-7-12-40(19-33)30-25-17-37-28(24)27(36)29(25)38-31(39-30)44-20-32-9-6-13-41(32)18-21(35)16-32/h14-15,17,21,42-43H,1-13,16,18-20H2/t21-,32?,33?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 628.16 g/mol, XLogP of 6.37, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170957381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).