(1S,11S,12R,16R)-14-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C25H17FN2O3S — CID 100904028

IUPAC(1S,11S,12R,16R)-14-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESO=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12
InChIInChI=1S/C25H17FN2O3S/c26-16-8-3-4-9-17(16)28-24(30)19-20(25(28)31)22(23(29)18-10-5-13-32-18)27-12-11-14-6-1-2-7-15(14)21(19)27/h1-13,19-22H/t19-,20-,21-,22+/m1/s1
InChIKeyNRRWGJMBHMFJOB-YSFYHYPLSA-N
MW444.49 g/mol
LogP4.29
Rot. Bonds3

About (1S,11S,12R,16R)-14-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11S,12R,16R)-14-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 100904028) has the molecular formula C25H17FN2O3S and a molecular weight of 444.49 g/mol. Its IUPAC name is (1S,11S,12R,16R)-14-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name(1S,11S,12R,16R)-14-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID100904028
Molecular FormulaC25H17FN2O3S
Molecular Weight444.49 g/mol
Exact Mass444.09
IUPAC Name(1S,11S,12R,16R)-14-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESO=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12
InChIInChI=1S/C25H17FN2O3S/c26-16-8-3-4-9-17(16)28-24(30)19-20(25(28)31)22(23(29)18-10-5-13-32-18)27-12-11-14-6-1-2-7-15(14)21(19)27/h1-13,19-22H/t19-,20-,21-,22+/m1/s1
InChIKeyNRRWGJMBHMFJOB-YSFYHYPLSA-N
XLogP4.29
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,11S,12R,16R)-14-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione with MolForge

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Related Compounds

(1R,11S,12R,16R)-14-(4-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124768246
(1R,11R,12S,16S)-14-(4-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 51663117
(1R,11R,12S,16S)-14-(2,4-dichlorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 40937206
(1S,11R,12R,16S)-14-(5-chloro-2-methylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124773542
(1S,11R,12S,16S)-14-(2-fluorophenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 40928634
(1S,11S,12R,16R)-14-(3,4-dimethylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41003756
(1R,11S,12R,16R)-14-(3,4-dichlorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124768460
(1R,11S,12R,16S)-11-(2,4-dichlorobenzoyl)-14-(2-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 40964589
(1R,11S,12R,16R)-14-cyclohexyl-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124768467
(1R,11R,12R,16S)-14-[(1R)-1-phenylethyl]-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124773313
(1S,11S,12S,16S)-14-(2-fluorophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 98451971
methyl 2-[(1R,11S,12R,16R)-13,15-dioxo-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]-4,5-dimethylthiophene-3-carboxylate
CID 40906755

Frequently Asked Questions

What is the IUPAC name of (1S,11S,12R,16R)-14-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The IUPAC name of (1S,11S,12R,16R)-14-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 100904028) is (1S,11S,12R,16R)-14-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.
What is the SMILES notation for (1S,11S,12R,16R)-14-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The canonical SMILES for (1S,11S,12R,16R)-14-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12.
What is the InChIKey of (1S,11S,12R,16R)-14-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is NRRWGJMBHMFJOB-YSFYHYPLSA-N. The full InChI is InChI=1S/C25H17FN2O3S/c26-16-8-3-4-9-17(16)28-24(30)19-20(25(28)31)22(23(29)18-10-5-13-32-18)27-12-11-14-6-1-2-7-15(14)21(19)27/h1-13,19-22H/t19-,20-,21-,22+/m1/s1.
What are the key properties of (1S,11S,12R,16R)-14-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1S,11S,12R,16R)-14-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 444.49 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,12R,16R)-14-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 100904028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).