(14R)-4-fluoro-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione

C23H13FN4O2 — CID 95636211

IUPAC(14R)-4-fluoro-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione
SMILESO=C1c2ccccc2[C@@H]2N1c1cc(F)ccc1-c1nc(=O)c(-c3ccccc3)nn12
InChIInChI=1S/C23H13FN4O2/c24-14-10-11-17-18(12-14)27-22(15-8-4-5-9-16(15)23(27)30)28-20(17)25-21(29)19(26-28)13-6-2-1-3-7-13/h1-12,22H/t22-/m1/s1
InChIKeyNYHONCTVZVLEOA-JOCHJYFZSA-N
MW396.38 g/mol
LogP3.63
Rot. Bonds1

About (14R)-4-fluoro-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione

(14R)-4-fluoro-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione (PubChem CID 95636211) has the molecular formula C23H13FN4O2 and a molecular weight of 396.38 g/mol. Its IUPAC name is (14R)-4-fluoro-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione.

Molecular Properties

Compound Name(14R)-4-fluoro-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione
PubChem CID95636211
Molecular FormulaC23H13FN4O2
Molecular Weight396.38 g/mol
Exact Mass396.10
IUPAC Name(14R)-4-fluoro-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione
SMILESO=C1c2ccccc2[C@@H]2N1c1cc(F)ccc1-c1nc(=O)c(-c3ccccc3)nn12
InChIInChI=1S/C23H13FN4O2/c24-14-10-11-17-18(12-14)27-22(15-8-4-5-9-16(15)23(27)30)28-20(17)25-21(29)19(26-28)13-6-2-1-3-7-13/h1-12,22H/t22-/m1/s1
InChIKeyNYHONCTVZVLEOA-JOCHJYFZSA-N
XLogP3.63
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (14R)-4-fluoro-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R)-4-fluoro-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione?
The IUPAC name of (14R)-4-fluoro-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione (CID 95636211) is (14R)-4-fluoro-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione.
What is the SMILES notation for (14R)-4-fluoro-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione?
The canonical SMILES for (14R)-4-fluoro-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione is O=C1c2ccccc2[C@@H]2N1c1cc(F)ccc1-c1nc(=O)c(-c3ccccc3)nn12.
What is the InChIKey of (14R)-4-fluoro-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione?
The InChIKey is NYHONCTVZVLEOA-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H13FN4O2/c24-14-10-11-17-18(12-14)27-22(15-8-4-5-9-16(15)23(27)30)28-20(17)25-21(29)19(26-28)13-6-2-1-3-7-13/h1-12,22H/t22-/m1/s1.
What are the key properties of (14R)-4-fluoro-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione?
(14R)-4-fluoro-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione has a molecular weight of 396.38 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-4-fluoro-11-phenyl-1,9,12,13-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,11,15,17,19-octaene-10,21-dione is sourced from PubChem (CID 95636211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).