(10S,11R,15R,16R)-16-(4-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C21H14ClFN2O3 — CID 124787809

IUPAC(10S,11R,15R,16R)-16-(4-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESO=C1NC(=O)[C@@H]2[C@@H]1[C@@H]1C=Cc3cc(F)ccc3N1[C@H]2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClFN2O3/c22-12-4-1-10(2-5-12)19(26)18-17-16(20(27)24-21(17)28)15-7-3-11-9-13(23)6-8-14(11)25(15)18/h1-9,15-18H,(H,24,27,28)/t15-,16-,17+,18+/m0/s1
InChIKeyFODXHQMLJQBXRZ-WNRNVDISSA-N
MW396.81 g/mol
LogP2.83
Rot. Bonds2

About (10S,11R,15R,16R)-16-(4-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10S,11R,15R,16R)-16-(4-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 124787809) has the molecular formula C21H14ClFN2O3 and a molecular weight of 396.81 g/mol. Its IUPAC name is (10S,11R,15R,16R)-16-(4-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

Compound Name(10S,11R,15R,16R)-16-(4-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
PubChem CID124787809
Molecular FormulaC21H14ClFN2O3
Molecular Weight396.81 g/mol
Exact Mass396.07
IUPAC Name(10S,11R,15R,16R)-16-(4-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESO=C1NC(=O)[C@@H]2[C@@H]1[C@@H]1C=Cc3cc(F)ccc3N1[C@H]2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClFN2O3/c22-12-4-1-10(2-5-12)19(26)18-17-16(20(27)24-21(17)28)15-7-3-11-9-13(23)6-8-14(11)25(15)18/h1-9,15-18H,(H,24,27,28)/t15-,16-,17+,18+/m0/s1
InChIKeyFODXHQMLJQBXRZ-WNRNVDISSA-N
XLogP2.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10S,11R,15R,16R)-16-(4-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione with MolForge

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Related Compounds

(10R,11S,15S,16S)-16-(4-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 7327936
16-(4-chlorobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3744954
1-(4-chlorobenzoyl)-7-fluoro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 4977952
2-(4-chlorophenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 3788609
(1S,2S,3aS)-2-(4-chlorophenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 100867401
(10R,11S,15S,16S)-16-(2,2-dimethylpropanoyl)-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51451863
(10R,11R,15R,16S)-16-(4-chlorobenzoyl)-13-(2-chlorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124786125
(10S,11R,15S,16R)-13-tert-butyl-16-(2-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124823681
(10R,11R,15S,16R)-13-tert-butyl-16-(2-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124823679
(1'R,2'S,3R,3'aR)-1'-acetyl-2'-(4-chlorobenzoyl)-7'-fluorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 40937193
(10S,11R,15R,16S)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124771568
(10R,11S,15R,16R)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51451894

Frequently Asked Questions

What is the IUPAC name of (10S,11R,15R,16R)-16-(4-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The IUPAC name of (10S,11R,15R,16R)-16-(4-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 124787809) is (10S,11R,15R,16R)-16-(4-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.
What is the SMILES notation for (10S,11R,15R,16R)-16-(4-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The canonical SMILES for (10S,11R,15R,16R)-16-(4-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is O=C1NC(=O)[C@@H]2[C@@H]1[C@@H]1C=Cc3cc(F)ccc3N1[C@H]2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (10S,11R,15R,16R)-16-(4-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The InChIKey is FODXHQMLJQBXRZ-WNRNVDISSA-N. The full InChI is InChI=1S/C21H14ClFN2O3/c22-12-4-1-10(2-5-12)19(26)18-17-16(20(27)24-21(17)28)15-7-3-11-9-13(23)6-8-14(11)25(15)18/h1-9,15-18H,(H,24,27,28)/t15-,16-,17+,18+/m0/s1.
What are the key properties of (10S,11R,15R,16R)-16-(4-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
(10S,11R,15R,16R)-16-(4-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 396.81 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11R,15R,16R)-16-(4-chlorobenzoyl)-5-fluoro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 124787809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).