(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

C25H22ClFN2O3 — CID 124823679

IUPAC(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
SMILESCC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1ccccc1Cl)N1c3ccc(F)cc3C=C[C@H]21
InChIInChI=1S/C25H22ClFN2O3/c1-25(2,3)29-23(31)19-18-10-8-13-12-14(27)9-11-17(13)28(18)21(20(19)24(29)32)22(30)15-6-4-5-7-16(15)26/h4-12,18-21H,1-3H3/t18-,19+,20+,21-/m1/s1
InChIKeyHMQDXAOLKZRNAW-IVAOSVALSA-N
MW452.91 g/mol
LogP4.35
Rot. Bonds2

About (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

(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 (PubChem CID 124823679) has the molecular formula C25H22ClFN2O3 and a molecular weight of 452.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124823679
Molecular FormulaC25H22ClFN2O3
Molecular Weight452.91 g/mol
Exact Mass452.13
IUPAC Name(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
SMILESCC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1ccccc1Cl)N1c3ccc(F)cc3C=C[C@H]21
InChIInChI=1S/C25H22ClFN2O3/c1-25(2,3)29-23(31)19-18-10-8-13-12-14(27)9-11-17(13)28(18)21(20(19)24(29)32)22(30)15-6-4-5-7-16(15)26/h4-12,18-21H,1-3H3/t18-,19+,20+,21-/m1/s1
InChIKeyHMQDXAOLKZRNAW-IVAOSVALSA-N
XLogP4.35
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,11S,15S,16S)-16-acetyl-13-tert-butyl-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51458806
(10R,11R,15R,16S)-5-bromo-13-tert-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 100860148
(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
(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
(1S,2R,3aR)-1-(2-chlorobenzoyl)-7-fluoro-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 98195658
(1S,2S,3aS)-1-(2-chlorobenzoyl)-2-(3-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 100846361
(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
(10R,11S,15S,16R)-16-(2,2-dimethylpropanoyl)-13-(4-fluorophenyl)-5-methoxy-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98451904
(10R,11S,15R,16R)-16-benzoyl-13-butyl-5-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98366463
(10R,11R,15S,16R)-16-benzoyl-13-butyl-5-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98366464
16-acetyl-13-(4-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3735511

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1ccccc1Cl)N1c3ccc(F)cc3C=C[C@H]21.
What is the InChIKey of (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?
The InChIKey is HMQDXAOLKZRNAW-IVAOSVALSA-N. The full InChI is InChI=1S/C25H22ClFN2O3/c1-25(2,3)29-23(31)19-18-10-8-13-12-14(27)9-11-17(13)28(18)21(20(19)24(29)32)22(30)15-6-4-5-7-16(15)26/h4-12,18-21H,1-3H3/t18-,19+,20+,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.91 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124823679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).