(13R,21E)-18-fluoro-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23,26(30),27-decaen-31-one

C25H22FN5O3 — CID 170447342

IUPAC(13R,21E)-18-fluoro-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23,26(30),27-decaen-31-one
SMILESCn1ncc2c1OCCN1CC[C@@H](Oc3ccc(F)cc3/C=C/c3n[nH]c4ccc-2cc34)C1=O
InChIInChI=1S/C25H22FN5O3/c1-30-25-19(14-27-30)15-2-5-20-18(13-15)21(29-28-20)6-3-16-12-17(26)4-7-22(16)34-23-8-9-31(24(23)32)10-11-33-25/h2-7,12-14,23H,8-11H2,1H3,(H,28,29)/b6-3+/t23-/m1/s1
InChIKeyWTJRGIQMCNLVNR-YVRWJWEHSA-N
MW459.48 g/mol
LogP3.64
Rot. Bonds

About (13R,21E)-18-fluoro-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23,26(30),27-decaen-31-one

(13R,21E)-18-fluoro-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23,26(30),27-decaen-31-one (PubChem CID 170447342) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is (13R,21E)-18-fluoro-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23,26(30),27-decaen-31-one.

Molecular Properties

Compound Name(13R,21E)-18-fluoro-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23,26(30),27-decaen-31-one
PubChem CID170447342
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Name(13R,21E)-18-fluoro-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23,26(30),27-decaen-31-one
SMILESCn1ncc2c1OCCN1CC[C@@H](Oc3ccc(F)cc3/C=C/c3n[nH]c4ccc-2cc34)C1=O
InChIInChI=1S/C25H22FN5O3/c1-30-25-19(14-27-30)15-2-5-20-18(13-15)21(29-28-20)6-3-16-12-17(26)4-7-22(16)34-23-8-9-31(24(23)32)10-11-33-25/h2-7,12-14,23H,8-11H2,1H3,(H,28,29)/b6-3+/t23-/m1/s1
InChIKeyWTJRGIQMCNLVNR-YVRWJWEHSA-N
XLogP3.64
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (13R,21E)-18-fluoro-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23,26(30),27-decaen-31-one with MolForge

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Related Compounds

6-fluoro-5-(1-methylpyrazol-4-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indazole-3-carboxamide
CID 139431409
1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
CID 132282550
US9914735, Example 16
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US9914735, Example 28
CID 118401363
2-methyl-2-[1-methyl-5-(pyrrolidin-1-ylmethyl)indazol-3-yl]oxy-N-(2-phenoxyethyl)propanamide
CID 134808489
US20250353864, Example 116
CID 170447274
US20250353864, Example 195
CID 170447766
US20250353864, Example 214
CID 170447919
US20250353864, Example 215
CID 170447920
US20250353864, Example 216
CID 170447921
US20250353864, Example 226
CID 170447994
US20250353864, Example 275
CID 170448442

Frequently Asked Questions

What is the IUPAC name of (13R,21E)-18-fluoro-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23,26(30),27-decaen-31-one?
The IUPAC name of (13R,21E)-18-fluoro-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23,26(30),27-decaen-31-one (CID 170447342) is (13R,21E)-18-fluoro-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23,26(30),27-decaen-31-one.
What is the SMILES notation for (13R,21E)-18-fluoro-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23,26(30),27-decaen-31-one?
The canonical SMILES for (13R,21E)-18-fluoro-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23,26(30),27-decaen-31-one is Cn1ncc2c1OCCN1CC[C@@H](Oc3ccc(F)cc3/C=C/c3n[nH]c4ccc-2cc34)C1=O.
What is the InChIKey of (13R,21E)-18-fluoro-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23,26(30),27-decaen-31-one?
The InChIKey is WTJRGIQMCNLVNR-YVRWJWEHSA-N. The full InChI is InChI=1S/C25H22FN5O3/c1-30-25-19(14-27-30)15-2-5-20-18(13-15)21(29-28-20)6-3-16-12-17(26)4-7-22(16)34-23-8-9-31(24(23)32)10-11-33-25/h2-7,12-14,23H,8-11H2,1H3,(H,28,29)/b6-3+/t23-/m1/s1.
What are the key properties of (13R,21E)-18-fluoro-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23,26(30),27-decaen-31-one?
(13R,21E)-18-fluoro-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23,26(30),27-decaen-31-one has a molecular weight of 459.48 g/mol, XLogP of 3.64, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,21E)-18-fluoro-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23,26(30),27-decaen-31-one is sourced from PubChem (CID 170447342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).