(1S,12S)-15-benzyl-7-(furan-2-yl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene

C22H20N4O — CID 124815324

IUPAC(1S,12S)-15-benzyl-7-(furan-2-yl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
SMILESc1ccc(CN2[C@H]3CC[C@H]2c2cnc4cc(-c5ccco5)nn4c2C3)cc1
InChIInChI=1S/C22H20N4O/c1-2-5-15(6-3-1)14-25-16-8-9-19(25)17-13-23-22-12-18(21-7-4-10-27-21)24-26(22)20(17)11-16/h1-7,10,12-13,16,19H,8-9,11,14H2/t16-,19-/m0/s1
InChIKeyJXNHBDYPLYRYKG-LPHOPBHVSA-N
MW356.43 g/mol
LogP4.25
Rot. Bonds3

About (1S,12S)-15-benzyl-7-(furan-2-yl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene

(1S,12S)-15-benzyl-7-(furan-2-yl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene (PubChem CID 124815324) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is (1S,12S)-15-benzyl-7-(furan-2-yl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene.

Molecular Properties

Compound Name(1S,12S)-15-benzyl-7-(furan-2-yl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
PubChem CID124815324
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name(1S,12S)-15-benzyl-7-(furan-2-yl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
SMILESc1ccc(CN2[C@H]3CC[C@H]2c2cnc4cc(-c5ccco5)nn4c2C3)cc1
InChIInChI=1S/C22H20N4O/c1-2-5-15(6-3-1)14-25-16-8-9-19(25)17-13-23-22-12-18(21-7-4-10-27-21)24-26(22)20(17)11-16/h1-7,10,12-13,16,19H,8-9,11,14H2/t16-,19-/m0/s1
InChIKeyJXNHBDYPLYRYKG-LPHOPBHVSA-N
XLogP4.25
TPSA46.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,12S)-15-benzyl-7-(furan-2-yl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12S)-15-benzyl-7-(furan-2-yl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene?
The IUPAC name of (1S,12S)-15-benzyl-7-(furan-2-yl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene (CID 124815324) is (1S,12S)-15-benzyl-7-(furan-2-yl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene.
What is the SMILES notation for (1S,12S)-15-benzyl-7-(furan-2-yl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene?
The canonical SMILES for (1S,12S)-15-benzyl-7-(furan-2-yl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene is c1ccc(CN2[C@H]3CC[C@H]2c2cnc4cc(-c5ccco5)nn4c2C3)cc1.
What is the InChIKey of (1S,12S)-15-benzyl-7-(furan-2-yl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene?
The InChIKey is JXNHBDYPLYRYKG-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H20N4O/c1-2-5-15(6-3-1)14-25-16-8-9-19(25)17-13-23-22-12-18(21-7-4-10-27-21)24-26(22)20(17)11-16/h1-7,10,12-13,16,19H,8-9,11,14H2/t16-,19-/m0/s1.
What are the key properties of (1S,12S)-15-benzyl-7-(furan-2-yl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene?
(1S,12S)-15-benzyl-7-(furan-2-yl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene has a molecular weight of 356.43 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S)-15-benzyl-7-(furan-2-yl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene is sourced from PubChem (CID 124815324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).