7-[(1S,7R,8R,11S)-3,5-dihydroxy-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraen-4-yl]-4-methyl-1H-quinolin-2-one

C22H18N2O3 — CID 91015843

IUPAC7-[(1S,7R,8R,11S)-3,5-dihydroxy-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraen-4-yl]-4-methyl-1H-quinolin-2-one
SMILESCc1cc(=O)[nH]c2cc(-n3c(O)c4c(c3O)[C@@H]3C=C[C@H]4[C@H]4C=C[C@H]43)ccc12
InChIInChI=1S/C22H18N2O3/c1-10-8-18(25)23-17-9-11(2-3-12(10)17)24-21(26)19-15-6-7-16(20(19)22(24)27)14-5-4-13(14)15/h2-9,13-16,26-27H,1H3,(H,23,25)/t13-,14+,15-,16+
InChIKeySEQRIVNGNKMVGV-GEEKYZPCSA-N
MW358.40 g/mol
LogP3.59
Rot. Bonds1

About 7-[(1S,7R,8R,11S)-3,5-dihydroxy-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraen-4-yl]-4-methyl-1H-quinolin-2-one

7-[(1S,7R,8R,11S)-3,5-dihydroxy-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraen-4-yl]-4-methyl-1H-quinolin-2-one (PubChem CID 91015843) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 7-[(1S,7R,8R,11S)-3,5-dihydroxy-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraen-4-yl]-4-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[(1S,7R,8R,11S)-3,5-dihydroxy-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraen-4-yl]-4-methyl-1H-quinolin-2-one
PubChem CID91015843
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name7-[(1S,7R,8R,11S)-3,5-dihydroxy-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraen-4-yl]-4-methyl-1H-quinolin-2-one
SMILESCc1cc(=O)[nH]c2cc(-n3c(O)c4c(c3O)[C@@H]3C=C[C@H]4[C@H]4C=C[C@H]43)ccc12
InChIInChI=1S/C22H18N2O3/c1-10-8-18(25)23-17-9-11(2-3-12(10)17)24-21(26)19-15-6-7-16(20(19)22(24)27)14-5-4-13(14)15/h2-9,13-16,26-27H,1H3,(H,23,25)/t13-,14+,15-,16+
InChIKeySEQRIVNGNKMVGV-GEEKYZPCSA-N
XLogP3.59
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-[(1S,7R,8R,11S)-3,5-dihydroxy-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraen-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,8R,11S)-3,5-dihydroxy-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraen-4-yl]-4-methyl-1H-quinolin-2-one?
The IUPAC name of 7-[(1S,7R,8R,11S)-3,5-dihydroxy-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraen-4-yl]-4-methyl-1H-quinolin-2-one (CID 91015843) is 7-[(1S,7R,8R,11S)-3,5-dihydroxy-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraen-4-yl]-4-methyl-1H-quinolin-2-one.
What is the SMILES notation for 7-[(1S,7R,8R,11S)-3,5-dihydroxy-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraen-4-yl]-4-methyl-1H-quinolin-2-one?
The canonical SMILES for 7-[(1S,7R,8R,11S)-3,5-dihydroxy-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraen-4-yl]-4-methyl-1H-quinolin-2-one is Cc1cc(=O)[nH]c2cc(-n3c(O)c4c(c3O)[C@@H]3C=C[C@H]4[C@H]4C=C[C@H]43)ccc12.
What is the InChIKey of 7-[(1S,7R,8R,11S)-3,5-dihydroxy-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraen-4-yl]-4-methyl-1H-quinolin-2-one?
The InChIKey is SEQRIVNGNKMVGV-GEEKYZPCSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-10-8-18(25)23-17-9-11(2-3-12(10)17)24-21(26)19-15-6-7-16(20(19)22(24)27)14-5-4-13(14)15/h2-9,13-16,26-27H,1H3,(H,23,25)/t13-,14+,15-,16+.
What are the key properties of 7-[(1S,7R,8R,11S)-3,5-dihydroxy-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraen-4-yl]-4-methyl-1H-quinolin-2-one?
7-[(1S,7R,8R,11S)-3,5-dihydroxy-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraen-4-yl]-4-methyl-1H-quinolin-2-one has a molecular weight of 358.40 g/mol, XLogP of 3.59, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,7R,8R,11S)-3,5-dihydroxy-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraen-4-yl]-4-methyl-1H-quinolin-2-one is sourced from PubChem (CID 91015843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).