3-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6-fluoro-1H-quinolin-4-one

C25H28FN3O2 — CID 124939093

IUPAC3-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6-fluoro-1H-quinolin-4-one
SMILESO=C(c1c[nH]c2ccc(F)cc2c1=O)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C25H28FN3O2/c26-18-6-7-21-19(12-18)24(30)20(13-27-21)25(31)29-9-3-4-15-10-16-11-17(23(15)29)14-28-8-2-1-5-22(16)28/h6-7,10,12-13,16-17,22-23H,1-5,8-9,11,14H2,(H,27,30)/t16-,17+,22+,23+/m0/s1
InChIKeyGGGUEYCQLIHTKW-MBKAAHDRSA-N
MW421.52 g/mol
LogP3.70
Rot. Bonds1

About 3-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6-fluoro-1H-quinolin-4-one

3-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6-fluoro-1H-quinolin-4-one (PubChem CID 124939093) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6-fluoro-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6-fluoro-1H-quinolin-4-one
PubChem CID124939093
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name3-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6-fluoro-1H-quinolin-4-one
SMILESO=C(c1c[nH]c2ccc(F)cc2c1=O)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C25H28FN3O2/c26-18-6-7-21-19(12-18)24(30)20(13-27-21)25(31)29-9-3-4-15-10-16-11-17(23(15)29)14-28-8-2-1-5-22(16)28/h6-7,10,12-13,16-17,22-23H,1-5,8-9,11,14H2,(H,27,30)/t16-,17+,22+,23+/m0/s1
InChIKeyGGGUEYCQLIHTKW-MBKAAHDRSA-N
XLogP3.70
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6-fluoro-1H-quinolin-4-one with MolForge

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Related Compounds

3-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,8-difluoro-1H-quinolin-4-one
CID 171157271
7-chloro-3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1H-quinolin-4-one
CID 163090576
3-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,7-dimethoxy-1H-quinolin-4-one
CID 154808968
3-[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-8-methoxy-1H-quinolin-4-one
CID 124939207
[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]thiophen-2-yl]-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 118712530
(4-chloro-1H-indol-2-yl)-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 154808899
(4-chloro-1H-indol-2-yl)-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 122169639
(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045
(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 100886912
[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone
CID 171157041
1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-4-(1H-indol-3-yl)butan-1-one
CID 171157163
[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone
CID 154808873

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6-fluoro-1H-quinolin-4-one?
The IUPAC name of 3-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6-fluoro-1H-quinolin-4-one (CID 124939093) is 3-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6-fluoro-1H-quinolin-4-one.
What is the SMILES notation for 3-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6-fluoro-1H-quinolin-4-one?
The canonical SMILES for 3-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6-fluoro-1H-quinolin-4-one is O=C(c1c[nH]c2ccc(F)cc2c1=O)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21.
What is the InChIKey of 3-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6-fluoro-1H-quinolin-4-one?
The InChIKey is GGGUEYCQLIHTKW-MBKAAHDRSA-N. The full InChI is InChI=1S/C25H28FN3O2/c26-18-6-7-21-19(12-18)24(30)20(13-27-21)25(31)29-9-3-4-15-10-16-11-17(23(15)29)14-28-8-2-1-5-22(16)28/h6-7,10,12-13,16-17,22-23H,1-5,8-9,11,14H2,(H,27,30)/t16-,17+,22+,23+/m0/s1.
What are the key properties of 3-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6-fluoro-1H-quinolin-4-one?
3-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6-fluoro-1H-quinolin-4-one has a molecular weight of 421.52 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6-fluoro-1H-quinolin-4-one is sourced from PubChem (CID 124939093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).