24,33-difluoro-8-[2-[(8R)-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-amine

C39H45F3N6 — CID 170957340

IUPAC24,33-difluoro-8-[2-[(8R)-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-amine
SMILESC=C1CCCc2c(F)ccc3cc(N)cc(c23)-c2ccc3c(nc(CC[C@@]45CCCN4CC(F)C5)nc3c2F)N2CCCC(CCN1)C2
InChIInChI=1S/C39H45F3N6/c1-24-5-2-7-30-33(41)11-8-26-19-28(43)20-32(35(26)30)29-9-10-31-37(36(29)42)45-34(12-15-39-14-4-18-48(39)23-27(40)21-39)46-38(31)47-17-3-6-25(22-47)13-16-44-24/h8-11,19-20,25,27,44H,1-7,12-18,21-23,43H2/t25?,27?,39-/m1/s1
InChIKeyBVEWIYVETASFSQ-YPRADUIRSA-N
MW654.83 g/mol
LogP7.87
Rot. Bonds3

About 24,33-difluoro-8-[2-[(8R)-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-amine

24,33-difluoro-8-[2-[(8R)-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-amine (PubChem CID 170957340) has the molecular formula C39H45F3N6 and a molecular weight of 654.83 g/mol. Its IUPAC name is 24,33-difluoro-8-[2-[(8R)-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-amine.

Molecular Properties

Compound Name24,33-difluoro-8-[2-[(8R)-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-amine
PubChem CID170957340
Molecular FormulaC39H45F3N6
Molecular Weight654.83 g/mol
Exact Mass654.37
IUPAC Name24,33-difluoro-8-[2-[(8R)-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-amine
SMILESC=C1CCCc2c(F)ccc3cc(N)cc(c23)-c2ccc3c(nc(CC[C@@]45CCCN4CC(F)C5)nc3c2F)N2CCCC(CCN1)C2
InChIInChI=1S/C39H45F3N6/c1-24-5-2-7-30-33(41)11-8-26-19-28(43)20-32(35(26)30)29-9-10-31-37(36(29)42)45-34(12-15-39-14-4-18-48(39)23-27(40)21-39)46-38(31)47-17-3-6-25(22-47)13-16-44-24/h8-11,19-20,25,27,44H,1-7,12-18,21-23,43H2/t25?,27?,39-/m1/s1
InChIKeyBVEWIYVETASFSQ-YPRADUIRSA-N
XLogP7.87
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.83
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 24,33-difluoro-8-[2-[(8R)-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-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 24,33-difluoro-8-[2-[(8R)-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-amine?
The IUPAC name of 24,33-difluoro-8-[2-[(8R)-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-amine (CID 170957340) is 24,33-difluoro-8-[2-[(8R)-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-amine.
What is the SMILES notation for 24,33-difluoro-8-[2-[(8R)-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-amine?
The canonical SMILES for 24,33-difluoro-8-[2-[(8R)-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-amine is C=C1CCCc2c(F)ccc3cc(N)cc(c23)-c2ccc3c(nc(CC[C@@]45CCCN4CC(F)C5)nc3c2F)N2CCCC(CCN1)C2.
What is the InChIKey of 24,33-difluoro-8-[2-[(8R)-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-amine?
The InChIKey is BVEWIYVETASFSQ-YPRADUIRSA-N. The full InChI is InChI=1S/C39H45F3N6/c1-24-5-2-7-30-33(41)11-8-26-19-28(43)20-32(35(26)30)29-9-10-31-37(36(29)42)45-34(12-15-39-14-4-18-48(39)23-27(40)21-39)46-38(31)47-17-3-6-25(22-47)13-16-44-24/h8-11,19-20,25,27,44H,1-7,12-18,21-23,43H2/t25?,27?,39-/m1/s1.
What are the key properties of 24,33-difluoro-8-[2-[(8R)-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-amine?
24,33-difluoro-8-[2-[(8R)-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-amine has a molecular weight of 654.83 g/mol, XLogP of 7.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 24,33-difluoro-8-[2-[(8R)-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-amine is sourced from PubChem (CID 170957340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).