(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

C25H17FN2O4 — CID 40928634

IUPAC(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
SMILESO=C(c1ccco1)[C@H]1[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21
InChIInChI=1S/C25H17FN2O4/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+/m0/s1
InChIKeyQVQWILUXLJHDTC-FNAHDJPLSA-N
MW428.42 g/mol
LogP3.82
Rot. Bonds3

About (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

(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 (PubChem CID 40928634) has the molecular formula C25H17FN2O4 and a molecular weight of 428.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40928634
Molecular FormulaC25H17FN2O4
Molecular Weight428.42 g/mol
Exact Mass428.12
IUPAC Name(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
SMILESO=C(c1ccco1)[C@H]1[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21
InChIInChI=1S/C25H17FN2O4/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+/m0/s1
InChIKeyQVQWILUXLJHDTC-FNAHDJPLSA-N
XLogP3.82
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1S,11S,12R,16R)-14-(2-chlorophenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 92507068
(1S,11R,12S,16S)-11-(furan-2-carbonyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41015786
(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
(1S,11S,12R,16S)-14-(2,5-dimethoxyphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357678
(1R,11S,12R,16R)-14-(3-bromophenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124784963
(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
(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
(1R,11S,12R,16S)-11-benzoyl-14-(2-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100824472
(1S,11S,12R,16S)-11-benzoyl-14-naphthalen-1-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357548
11-acetyl-14-naphthalen-1-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3774314
(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(4-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6356628
14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3744749

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1ccco1)[C@H]1[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21.
What is the InChIKey of (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?
The InChIKey is QVQWILUXLJHDTC-FNAHDJPLSA-N. The full InChI is InChI=1S/C25H17FN2O4/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+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 428.42 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40928634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).