5-fluoro-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one

C24H21FN4O2 — CID 155444882

IUPAC5-fluoro-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one
SMILESO=C1Nc2nc3ccccc3n2CCCCCOc2cc(F)ccc2-c2cc1ccn2
InChIInChI=1S/C24H21FN4O2/c25-17-8-9-18-20-14-16(10-11-26-20)23(30)28-24-27-19-6-2-3-7-21(19)29(24)12-4-1-5-13-31-22(18)15-17/h2-3,6-11,14-15H,1,4-5,12-13H2,(H,27,28,30)
InChIKeyNKQPAXOHMWKCQB-UHFFFAOYSA-N
MW416.46 g/mol
LogP5.05
Rot. Bonds

About 5-fluoro-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one

5-fluoro-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one (PubChem CID 155444882) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 5-fluoro-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one.

Molecular Properties

Compound Name5-fluoro-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one
PubChem CID155444882
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name5-fluoro-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one
SMILESO=C1Nc2nc3ccccc3n2CCCCCOc2cc(F)ccc2-c2cc1ccn2
InChIInChI=1S/C24H21FN4O2/c25-17-8-9-18-20-14-16(10-11-26-20)23(30)28-24-27-19-6-2-3-7-21(19)29(24)12-4-1-5-13-31-22(18)15-17/h2-3,6-11,14-15H,1,4-5,12-13H2,(H,27,28,30)
InChIKeyNKQPAXOHMWKCQB-UHFFFAOYSA-N
XLogP5.05
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one?
The IUPAC name of 5-fluoro-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one (CID 155444882) is 5-fluoro-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one.
What is the SMILES notation for 5-fluoro-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one?
The canonical SMILES for 5-fluoro-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one is O=C1Nc2nc3ccccc3n2CCCCCOc2cc(F)ccc2-c2cc1ccn2.
What is the InChIKey of 5-fluoro-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one?
The InChIKey is NKQPAXOHMWKCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c25-17-8-9-18-20-14-16(10-11-26-20)23(30)28-24-27-19-6-2-3-7-21(19)29(24)12-4-1-5-13-31-22(18)15-17/h2-3,6-11,14-15H,1,4-5,12-13H2,(H,27,28,30).
What are the key properties of 5-fluoro-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one?
5-fluoro-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one has a molecular weight of 416.46 g/mol, XLogP of 5.05, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one is sourced from PubChem (CID 155444882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).