32-fluoro-8-methoxy-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,22,24,26(30),27-decaen-17-one;1-methylpyrrolidine

C33H39FN6O3 — CID 177326844

IUPAC32-fluoro-8-methoxy-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,22,24,26(30),27-decaen-17-one;1-methylpyrrolidine
SMILESCN1CCCC1.COc1nc2c3cnc(c(F)c3n1)-c1cccc3cccc(c13)CCCOC(=O)NC1(C)CCCN2C1
InChIInChI=1S/C28H28FN5O3.C5H11N/c1-28-12-6-13-34(16-28)25-20-15-30-23(22(29)24(20)31-26(32-25)36-2)19-11-4-9-17-7-3-8-18(21(17)19)10-5-14-37-27(35)33-28;1-6-4-2-3-5-6/h3-4,7-9,11,15H,5-6,10,12-14,16H2,1-2H3,(H,33,35);2-5H2,1H3
InChIKeyPDXHKKSQKCWXPZ-UHFFFAOYSA-N
MW586.71 g/mol
LogP5.74
Rot. Bonds1

About 32-fluoro-8-methoxy-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,22,24,26(30),27-decaen-17-one;1-methylpyrrolidine

32-fluoro-8-methoxy-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,22,24,26(30),27-decaen-17-one;1-methylpyrrolidine (PubChem CID 177326844) has the molecular formula C33H39FN6O3 and a molecular weight of 586.71 g/mol. Its IUPAC name is 32-fluoro-8-methoxy-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,22,24,26(30),27-decaen-17-one;1-methylpyrrolidine.

Molecular Properties

Compound Name32-fluoro-8-methoxy-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,22,24,26(30),27-decaen-17-one;1-methylpyrrolidine
PubChem CID177326844
Molecular FormulaC33H39FN6O3
Molecular Weight586.71 g/mol
Exact Mass586.31
IUPAC Name32-fluoro-8-methoxy-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,22,24,26(30),27-decaen-17-one;1-methylpyrrolidine
SMILESCN1CCCC1.COc1nc2c3cnc(c(F)c3n1)-c1cccc3cccc(c13)CCCOC(=O)NC1(C)CCCN2C1
InChIInChI=1S/C28H28FN5O3.C5H11N/c1-28-12-6-13-34(16-28)25-20-15-30-23(22(29)24(20)31-26(32-25)36-2)19-11-4-9-17-7-3-8-18(21(17)19)10-5-14-37-27(35)33-28;1-6-4-2-3-5-6/h3-4,7-9,11,15H,5-6,10,12-14,16H2,1-2H3,(H,33,35);2-5H2,1H3
InChIKeyPDXHKKSQKCWXPZ-UHFFFAOYSA-N
XLogP5.74
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.71
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 32-fluoro-8-methoxy-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,22,24,26(30),27-decaen-17-one;1-methylpyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 32-fluoro-8-methoxy-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,22,24,26(30),27-decaen-17-one;1-methylpyrrolidine?
The IUPAC name of 32-fluoro-8-methoxy-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,22,24,26(30),27-decaen-17-one;1-methylpyrrolidine (CID 177326844) is 32-fluoro-8-methoxy-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,22,24,26(30),27-decaen-17-one;1-methylpyrrolidine.
What is the SMILES notation for 32-fluoro-8-methoxy-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,22,24,26(30),27-decaen-17-one;1-methylpyrrolidine?
The canonical SMILES for 32-fluoro-8-methoxy-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,22,24,26(30),27-decaen-17-one;1-methylpyrrolidine is CN1CCCC1.COc1nc2c3cnc(c(F)c3n1)-c1cccc3cccc(c13)CCCOC(=O)NC1(C)CCCN2C1.
What is the InChIKey of 32-fluoro-8-methoxy-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,22,24,26(30),27-decaen-17-one;1-methylpyrrolidine?
The InChIKey is PDXHKKSQKCWXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3.C5H11N/c1-28-12-6-13-34(16-28)25-20-15-30-23(22(29)24(20)31-26(32-25)36-2)19-11-4-9-17-7-3-8-18(21(17)19)10-5-14-37-27(35)33-28;1-6-4-2-3-5-6/h3-4,7-9,11,15H,5-6,10,12-14,16H2,1-2H3,(H,33,35);2-5H2,1H3.
What are the key properties of 32-fluoro-8-methoxy-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,22,24,26(30),27-decaen-17-one;1-methylpyrrolidine?
32-fluoro-8-methoxy-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,22,24,26(30),27-decaen-17-one;1-methylpyrrolidine has a molecular weight of 586.71 g/mol, XLogP of 5.74, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 32-fluoro-8-methoxy-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,22,24,26(30),27-decaen-17-one;1-methylpyrrolidine is sourced from PubChem (CID 177326844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).