7-[(1S,7R)-3,5-dihydroxy-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-4-methyl-1H-quinolin-2-one

C25H20N2O3 — CID 90806004

IUPAC7-[(1S,7R)-3,5-dihydroxy-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-4-methyl-1H-quinolin-2-one
SMILESCc1cc(=O)[nH]c2cc(-n3c(O)c4c(c3O)[C@@H]3C[C@H]4C=C3c3ccccc3)ccc12
InChIInChI=1S/C25H20N2O3/c1-13-9-21(28)26-20-12-16(7-8-17(13)20)27-24(29)22-15-10-18(14-5-3-2-4-6-14)19(11-15)23(22)25(27)30/h2-10,12,15,19,29-30H,11H2,1H3,(H,26,28)/t15-,19-/m1/s1
InChIKeyNJQSWDISUMBYHA-DNVCBOLYSA-N
MW396.45 g/mol
LogP4.71
Rot. Bonds2

About 7-[(1S,7R)-3,5-dihydroxy-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-4-methyl-1H-quinolin-2-one

7-[(1S,7R)-3,5-dihydroxy-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-4-methyl-1H-quinolin-2-one (PubChem CID 90806004) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 7-[(1S,7R)-3,5-dihydroxy-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-4-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[(1S,7R)-3,5-dihydroxy-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-4-methyl-1H-quinolin-2-one
PubChem CID90806004
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name7-[(1S,7R)-3,5-dihydroxy-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-4-methyl-1H-quinolin-2-one
SMILESCc1cc(=O)[nH]c2cc(-n3c(O)c4c(c3O)[C@@H]3C[C@H]4C=C3c3ccccc3)ccc12
InChIInChI=1S/C25H20N2O3/c1-13-9-21(28)26-20-12-16(7-8-17(13)20)27-24(29)22-15-10-18(14-5-3-2-4-6-14)19(11-15)23(22)25(27)30/h2-10,12,15,19,29-30H,11H2,1H3,(H,26,28)/t15-,19-/m1/s1
InChIKeyNJQSWDISUMBYHA-DNVCBOLYSA-N
XLogP4.71
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 7-[(1S,7R)-3,5-dihydroxy-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-4-methyl-1H-quinolin-2-one 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 7-[(1S,7R)-3,5-dihydroxy-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-4-methyl-1H-quinolin-2-one?
The IUPAC name of 7-[(1S,7R)-3,5-dihydroxy-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-4-methyl-1H-quinolin-2-one (CID 90806004) is 7-[(1S,7R)-3,5-dihydroxy-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-4-methyl-1H-quinolin-2-one.
What is the SMILES notation for 7-[(1S,7R)-3,5-dihydroxy-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-4-methyl-1H-quinolin-2-one?
The canonical SMILES for 7-[(1S,7R)-3,5-dihydroxy-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-4-methyl-1H-quinolin-2-one is Cc1cc(=O)[nH]c2cc(-n3c(O)c4c(c3O)[C@@H]3C[C@H]4C=C3c3ccccc3)ccc12.
What is the InChIKey of 7-[(1S,7R)-3,5-dihydroxy-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-4-methyl-1H-quinolin-2-one?
The InChIKey is NJQSWDISUMBYHA-DNVCBOLYSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-13-9-21(28)26-20-12-16(7-8-17(13)20)27-24(29)22-15-10-18(14-5-3-2-4-6-14)19(11-15)23(22)25(27)30/h2-10,12,15,19,29-30H,11H2,1H3,(H,26,28)/t15-,19-/m1/s1.
What are the key properties of 7-[(1S,7R)-3,5-dihydroxy-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-4-methyl-1H-quinolin-2-one?
7-[(1S,7R)-3,5-dihydroxy-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-4-methyl-1H-quinolin-2-one has a molecular weight of 396.45 g/mol, XLogP of 4.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,7R)-3,5-dihydroxy-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-4-methyl-1H-quinolin-2-one is sourced from PubChem (CID 90806004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).