[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone

C20H20N4O — CID 67969110

IUPAC[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1CCC[C@H]2c3ccccc3CC[C@H]21
InChIInChI=1S/C20H20N4O/c25-20(14-7-9-17-18(12-14)22-23-21-17)24-11-3-6-16-15-5-2-1-4-13(15)8-10-19(16)24/h1-2,4-5,7,9,12,16,19H,3,6,8,10-11H2,(H,21,22,23)/t16-,19+/m0/s1
InChIKeyYIZOWVCFUAOCJR-QFBILLFUSA-N
MW332.41 g/mol
LogP3.29
Rot. Bonds1

About [(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone

[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone (PubChem CID 67969110) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is [(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone
PubChem CID67969110
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1CCC[C@H]2c3ccccc3CC[C@H]21
InChIInChI=1S/C20H20N4O/c25-20(14-7-9-17-18(12-14)22-23-21-17)24-11-3-6-16-15-5-2-1-4-13(15)8-10-19(16)24/h1-2,4-5,7,9,12,16,19H,3,6,8,10-11H2,(H,21,22,23)/t16-,19+/m0/s1
InChIKeyYIZOWVCFUAOCJR-QFBILLFUSA-N
XLogP3.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone?
The IUPAC name of [(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone (CID 67969110) is [(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone.
What is the SMILES notation for [(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone?
The canonical SMILES for [(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone is O=C(c1ccc2n[nH]nc2c1)N1CCC[C@H]2c3ccccc3CC[C@H]21.
What is the InChIKey of [(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone?
The InChIKey is YIZOWVCFUAOCJR-QFBILLFUSA-N. The full InChI is InChI=1S/C20H20N4O/c25-20(14-7-9-17-18(12-14)22-23-21-17)24-11-3-6-16-15-5-2-1-4-13(15)8-10-19(16)24/h1-2,4-5,7,9,12,16,19H,3,6,8,10-11H2,(H,21,22,23)/t16-,19+/m0/s1.
What are the key properties of [(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone?
[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone has a molecular weight of 332.41 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone is sourced from PubChem (CID 67969110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).