(2R)-2-[bis(3-fluorophenyl)methyl]-7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione

C23H20F2N4O3 — CID 134281919

IUPAC(2R)-2-[bis(3-fluorophenyl)methyl]-7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione
SMILESO=C1c2c(O)c(=O)cnn2[C@H](C(c2cccc(F)c2)c2cccc(F)c2)N2CCCCN12
InChIInChI=1S/C23H20F2N4O3/c24-16-7-3-5-14(11-16)19(15-6-4-8-17(25)12-15)22-27-9-1-2-10-28(27)23(32)20-21(31)18(30)13-26-29(20)22/h3-8,11-13,19,22,31H,1-2,9-10H2/t22-/m1/s1
InChIKeyQRHQTCDOXWREMC-JOCHJYFZSA-N
MW438.43 g/mol
LogP3.02
Rot. Bonds3

About (2R)-2-[bis(3-fluorophenyl)methyl]-7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione

(2R)-2-[bis(3-fluorophenyl)methyl]-7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione (PubChem CID 134281919) has the molecular formula C23H20F2N4O3 and a molecular weight of 438.43 g/mol. Its IUPAC name is (2R)-2-[bis(3-fluorophenyl)methyl]-7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione.

Molecular Properties

Compound Name(2R)-2-[bis(3-fluorophenyl)methyl]-7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione
PubChem CID134281919
Molecular FormulaC23H20F2N4O3
Molecular Weight438.43 g/mol
Exact Mass438.15
IUPAC Name(2R)-2-[bis(3-fluorophenyl)methyl]-7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione
SMILESO=C1c2c(O)c(=O)cnn2[C@H](C(c2cccc(F)c2)c2cccc(F)c2)N2CCCCN12
InChIInChI=1S/C23H20F2N4O3/c24-16-7-3-5-14(11-16)19(15-6-4-8-17(25)12-15)22-27-9-1-2-10-28(27)23(32)20-21(31)18(30)13-26-29(20)22/h3-8,11-13,19,22,31H,1-2,9-10H2/t22-/m1/s1
InChIKeyQRHQTCDOXWREMC-JOCHJYFZSA-N
XLogP3.02
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[bis(3-fluorophenyl)methyl]-7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione?
The IUPAC name of (2R)-2-[bis(3-fluorophenyl)methyl]-7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione (CID 134281919) is (2R)-2-[bis(3-fluorophenyl)methyl]-7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione.
What is the SMILES notation for (2R)-2-[bis(3-fluorophenyl)methyl]-7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione?
The canonical SMILES for (2R)-2-[bis(3-fluorophenyl)methyl]-7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione is O=C1c2c(O)c(=O)cnn2[C@H](C(c2cccc(F)c2)c2cccc(F)c2)N2CCCCN12.
What is the InChIKey of (2R)-2-[bis(3-fluorophenyl)methyl]-7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione?
The InChIKey is QRHQTCDOXWREMC-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H20F2N4O3/c24-16-7-3-5-14(11-16)19(15-6-4-8-17(25)12-15)22-27-9-1-2-10-28(27)23(32)20-21(31)18(30)13-26-29(20)22/h3-8,11-13,19,22,31H,1-2,9-10H2/t22-/m1/s1.
What are the key properties of (2R)-2-[bis(3-fluorophenyl)methyl]-7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione?
(2R)-2-[bis(3-fluorophenyl)methyl]-7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione has a molecular weight of 438.43 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[bis(3-fluorophenyl)methyl]-7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione is sourced from PubChem (CID 134281919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).