14-fluoro-9-oxa-1,6,20,21,33-pentazaheptacyclo[21.5.3.216,19.02,4.010,15.018,22.026,30]tritriaconta-10(15),11,13,16(33),17,19(32),21,23(31),24,26(30)-decaene

C27H26FN5O — CID 172516192

IUPAC14-fluoro-9-oxa-1,6,20,21,33-pentazaheptacyclo[21.5.3.216,19.02,4.010,15.018,22.026,30]tritriaconta-10(15),11,13,16(33),17,19(32),21,23(31),24,26(30)-decaene
SMILESFc1cccc2c1-c1cc3c(n[nH]c3cn1)-c1ccc3c(c1)CN(CC3)C1CC1CNCCO2
InChIInChI=1S/C27H26FN5O/c28-21-2-1-3-25-26(21)22-12-20-23(14-30-22)31-32-27(20)17-5-4-16-6-8-33(15-19(16)10-17)24-11-18(24)13-29-7-9-34-25/h1-5,10,12,14,18,24,29H,6-9,11,13,15H2,(H,31,32)
InChIKeyCZTGZZQRKKUHRF-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.16
Rot. Bonds

About 14-fluoro-9-oxa-1,6,20,21,33-pentazaheptacyclo[21.5.3.216,19.02,4.010,15.018,22.026,30]tritriaconta-10(15),11,13,16(33),17,19(32),21,23(31),24,26(30)-decaene

14-fluoro-9-oxa-1,6,20,21,33-pentazaheptacyclo[21.5.3.216,19.02,4.010,15.018,22.026,30]tritriaconta-10(15),11,13,16(33),17,19(32),21,23(31),24,26(30)-decaene (PubChem CID 172516192) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is 14-fluoro-9-oxa-1,6,20,21,33-pentazaheptacyclo[21.5.3.216,19.02,4.010,15.018,22.026,30]tritriaconta-10(15),11,13,16(33),17,19(32),21,23(31),24,26(30)-decaene.

Molecular Properties

Compound Name14-fluoro-9-oxa-1,6,20,21,33-pentazaheptacyclo[21.5.3.216,19.02,4.010,15.018,22.026,30]tritriaconta-10(15),11,13,16(33),17,19(32),21,23(31),24,26(30)-decaene
PubChem CID172516192
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name14-fluoro-9-oxa-1,6,20,21,33-pentazaheptacyclo[21.5.3.216,19.02,4.010,15.018,22.026,30]tritriaconta-10(15),11,13,16(33),17,19(32),21,23(31),24,26(30)-decaene
SMILESFc1cccc2c1-c1cc3c(n[nH]c3cn1)-c1ccc3c(c1)CN(CC3)C1CC1CNCCO2
InChIInChI=1S/C27H26FN5O/c28-21-2-1-3-25-26(21)22-12-20-23(14-30-22)31-32-27(20)17-5-4-16-6-8-33(15-19(16)10-17)24-11-18(24)13-29-7-9-34-25/h1-5,10,12,14,18,24,29H,6-9,11,13,15H2,(H,31,32)
InChIKeyCZTGZZQRKKUHRF-UHFFFAOYSA-N
XLogP4.16
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 14-fluoro-9-oxa-1,6,20,21,33-pentazaheptacyclo[21.5.3.216,19.02,4.010,15.018,22.026,30]tritriaconta-10(15),11,13,16(33),17,19(32),21,23(31),24,26(30)-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-fluoro-9-oxa-1,6,20,21,33-pentazaheptacyclo[21.5.3.216,19.02,4.010,15.018,22.026,30]tritriaconta-10(15),11,13,16(33),17,19(32),21,23(31),24,26(30)-decaene?
The IUPAC name of 14-fluoro-9-oxa-1,6,20,21,33-pentazaheptacyclo[21.5.3.216,19.02,4.010,15.018,22.026,30]tritriaconta-10(15),11,13,16(33),17,19(32),21,23(31),24,26(30)-decaene (CID 172516192) is 14-fluoro-9-oxa-1,6,20,21,33-pentazaheptacyclo[21.5.3.216,19.02,4.010,15.018,22.026,30]tritriaconta-10(15),11,13,16(33),17,19(32),21,23(31),24,26(30)-decaene.
What is the SMILES notation for 14-fluoro-9-oxa-1,6,20,21,33-pentazaheptacyclo[21.5.3.216,19.02,4.010,15.018,22.026,30]tritriaconta-10(15),11,13,16(33),17,19(32),21,23(31),24,26(30)-decaene?
The canonical SMILES for 14-fluoro-9-oxa-1,6,20,21,33-pentazaheptacyclo[21.5.3.216,19.02,4.010,15.018,22.026,30]tritriaconta-10(15),11,13,16(33),17,19(32),21,23(31),24,26(30)-decaene is Fc1cccc2c1-c1cc3c(n[nH]c3cn1)-c1ccc3c(c1)CN(CC3)C1CC1CNCCO2.
What is the InChIKey of 14-fluoro-9-oxa-1,6,20,21,33-pentazaheptacyclo[21.5.3.216,19.02,4.010,15.018,22.026,30]tritriaconta-10(15),11,13,16(33),17,19(32),21,23(31),24,26(30)-decaene?
The InChIKey is CZTGZZQRKKUHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O/c28-21-2-1-3-25-26(21)22-12-20-23(14-30-22)31-32-27(20)17-5-4-16-6-8-33(15-19(16)10-17)24-11-18(24)13-29-7-9-34-25/h1-5,10,12,14,18,24,29H,6-9,11,13,15H2,(H,31,32).
What are the key properties of 14-fluoro-9-oxa-1,6,20,21,33-pentazaheptacyclo[21.5.3.216,19.02,4.010,15.018,22.026,30]tritriaconta-10(15),11,13,16(33),17,19(32),21,23(31),24,26(30)-decaene?
14-fluoro-9-oxa-1,6,20,21,33-pentazaheptacyclo[21.5.3.216,19.02,4.010,15.018,22.026,30]tritriaconta-10(15),11,13,16(33),17,19(32),21,23(31),24,26(30)-decaene has a molecular weight of 455.54 g/mol, XLogP of 4.16, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-fluoro-9-oxa-1,6,20,21,33-pentazaheptacyclo[21.5.3.216,19.02,4.010,15.018,22.026,30]tritriaconta-10(15),11,13,16(33),17,19(32),21,23(31),24,26(30)-decaene is sourced from PubChem (CID 172516192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).