9-fluorospiro[3,13-dioxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,3'-oxetane]-17-one

C19H17FN6O4 — CID 155449483

IUPAC9-fluorospiro[3,13-dioxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,3'-oxetane]-17-one
SMILESO=C1NC2(COC2)COc2ncc(F)cc2C2CCON2c2ccn3ncc1c3n2
InChIInChI=1S/C19H17FN6O4/c20-11-5-12-14-2-4-30-26(14)15-1-3-25-16(23-15)13(7-22-25)17(27)24-19(8-28-9-19)10-29-18(12)21-6-11/h1,3,5-7,14H,2,4,8-10H2,(H,24,27)
InChIKeyDBDZMANQQMQVBN-UHFFFAOYSA-N
MW412.38 g/mol
LogP1.04
Rot. Bonds

About 9-fluorospiro[3,13-dioxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,3'-oxetane]-17-one

9-fluorospiro[3,13-dioxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,3'-oxetane]-17-one (PubChem CID 155449483) has the molecular formula C19H17FN6O4 and a molecular weight of 412.38 g/mol. Its IUPAC name is 9-fluorospiro[3,13-dioxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,3'-oxetane]-17-one.

Molecular Properties

Compound Name9-fluorospiro[3,13-dioxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,3'-oxetane]-17-one
PubChem CID155449483
Molecular FormulaC19H17FN6O4
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC Name9-fluorospiro[3,13-dioxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,3'-oxetane]-17-one
SMILESO=C1NC2(COC2)COc2ncc(F)cc2C2CCON2c2ccn3ncc1c3n2
InChIInChI=1S/C19H17FN6O4/c20-11-5-12-14-2-4-30-26(14)15-1-3-25-16(23-15)13(7-22-25)17(27)24-19(8-28-9-19)10-29-18(12)21-6-11/h1,3,5-7,14H,2,4,8-10H2,(H,24,27)
InChIKeyDBDZMANQQMQVBN-UHFFFAOYSA-N
XLogP1.04
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-fluorospiro[3,13-dioxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,3'-oxetane]-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-fluorospiro[3,13-dioxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,3'-oxetane]-17-one?
The IUPAC name of 9-fluorospiro[3,13-dioxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,3'-oxetane]-17-one (CID 155449483) is 9-fluorospiro[3,13-dioxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,3'-oxetane]-17-one.
What is the SMILES notation for 9-fluorospiro[3,13-dioxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,3'-oxetane]-17-one?
The canonical SMILES for 9-fluorospiro[3,13-dioxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,3'-oxetane]-17-one is O=C1NC2(COC2)COc2ncc(F)cc2C2CCON2c2ccn3ncc1c3n2.
What is the InChIKey of 9-fluorospiro[3,13-dioxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,3'-oxetane]-17-one?
The InChIKey is DBDZMANQQMQVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O4/c20-11-5-12-14-2-4-30-26(14)15-1-3-25-16(23-15)13(7-22-25)17(27)24-19(8-28-9-19)10-29-18(12)21-6-11/h1,3,5-7,14H,2,4,8-10H2,(H,24,27).
What are the key properties of 9-fluorospiro[3,13-dioxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,3'-oxetane]-17-one?
9-fluorospiro[3,13-dioxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,3'-oxetane]-17-one has a molecular weight of 412.38 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluorospiro[3,13-dioxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,3'-oxetane]-17-one is sourced from PubChem (CID 155449483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).