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

C32H37ClF2N6O3 — CID 170957463

IUPAC15-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
SMILESO=C1CCCc2c(Cl)cc(O)cc2-c2ncc3c(nc(OCC45CCCN4CC(F)C5)nc3c2F)N2CCCC(CCN1)C2
InChIInChI=1S/C32H37ClF2N6O3/c33-25-13-21(42)12-23-22(25)5-1-6-26(43)36-9-7-19-4-2-10-40(16-19)30-24-15-37-28(23)27(35)29(24)38-31(39-30)44-18-32-8-3-11-41(32)17-20(34)14-32/h12-13,15,19-20,42H,1-11,14,16-18H2,(H,36,43)
InChIKeyNHMAUDUYFQQQFE-UHFFFAOYSA-N
MW627.14 g/mol
LogP5.20
Rot. Bonds3

About 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

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 (PubChem CID 170957463) has the molecular formula C32H37ClF2N6O3 and a molecular weight of 627.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID170957463
Molecular FormulaC32H37ClF2N6O3
Molecular Weight627.14 g/mol
Exact Mass626.26
IUPAC Name15-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
SMILESO=C1CCCc2c(Cl)cc(O)cc2-c2ncc3c(nc(OCC45CCCN4CC(F)C5)nc3c2F)N2CCCC(CCN1)C2
InChIInChI=1S/C32H37ClF2N6O3/c33-25-13-21(42)12-23-22(25)5-1-6-26(43)36-9-7-19-4-2-10-40(16-19)30-24-15-37-28(23)27(35)29(24)38-31(39-30)44-18-32-8-3-11-41(32)17-20(34)14-32/h12-13,15,19-20,42H,1-11,14,16-18H2,(H,36,43)
InChIKeyNHMAUDUYFQQQFE-UHFFFAOYSA-N
XLogP5.20
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.14
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
(25R)-13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11,13,15-octaen-21-one
CID 170957383
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
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
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
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
13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,22-tetrazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6,8,10(30),11,13,15-octaen-21-one
CID 170957232
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
(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
8-[7-(7,8-difluoro-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]-1,8-diazaspiro[3.5]nonan-2-one
CID 164534862

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCCc2c(Cl)cc(O)cc2-c2ncc3c(nc(OCC45CCCN4CC(F)C5)nc3c2F)N2CCCC(CCN1)C2.
What is the InChIKey of 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?
The InChIKey is NHMAUDUYFQQQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClF2N6O3/c33-25-13-21(42)12-23-22(25)5-1-6-26(43)36-9-7-19-4-2-10-40(16-19)30-24-15-37-28(23)27(35)29(24)38-31(39-30)44-18-32-8-3-11-41(32)17-20(34)14-32/h12-13,15,19-20,42H,1-11,14,16-18H2,(H,36,43).
What are the key properties of 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?
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 has a molecular weight of 627.14 g/mol, XLogP of 5.20, 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-[(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 is sourced from PubChem (CID 170957463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).