(1S,10R,11S,12S)-14-(3-chlorophenyl)-12-methyl-11-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene-13,15-dione

C26H21ClN2O3 — CID 42600943

IUPAC(1S,10R,11S,12S)-14-(3-chlorophenyl)-12-methyl-11-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene-13,15-dione
SMILESC[C@]12C(=O)N(c3cccc(Cl)c3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1
InChIInChI=1S/C26H21ClN2O3/c1-26-22(16-8-3-2-4-9-16)20-15-32-21-13-6-5-12-19(21)23(20)29(26)25(31)28(24(26)30)18-11-7-10-17(27)14-18/h2-14,20,22-23H,15H2,1H3/t20-,22-,23-,26+/m1/s1
InChIKeyKGPIBGQLDJQQQP-DNRBGDKYSA-N
MW444.92 g/mol
LogP5.41
Rot. Bonds2

About (1S,10R,11S,12S)-14-(3-chlorophenyl)-12-methyl-11-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene-13,15-dione

(1S,10R,11S,12S)-14-(3-chlorophenyl)-12-methyl-11-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene-13,15-dione (PubChem CID 42600943) has the molecular formula C26H21ClN2O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is (1S,10R,11S,12S)-14-(3-chlorophenyl)-12-methyl-11-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene-13,15-dione.

Molecular Properties

Compound Name(1S,10R,11S,12S)-14-(3-chlorophenyl)-12-methyl-11-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene-13,15-dione
PubChem CID42600943
Molecular FormulaC26H21ClN2O3
Molecular Weight444.92 g/mol
Exact Mass444.12
IUPAC Name(1S,10R,11S,12S)-14-(3-chlorophenyl)-12-methyl-11-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene-13,15-dione
SMILESC[C@]12C(=O)N(c3cccc(Cl)c3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1
InChIInChI=1S/C26H21ClN2O3/c1-26-22(16-8-3-2-4-9-16)20-15-32-21-13-6-5-12-19(21)23(20)29(26)25(31)28(24(26)30)18-11-7-10-17(27)14-18/h2-14,20,22-23H,15H2,1H3/t20-,22-,23-,26+/m1/s1
InChIKeyKGPIBGQLDJQQQP-DNRBGDKYSA-N
XLogP5.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,10R,11S,12S)-14-(3-chlorophenyl)-12-methyl-11-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S,12S)-14-(3-chlorophenyl)-12-methyl-11-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene-13,15-dione?
The IUPAC name of (1S,10R,11S,12S)-14-(3-chlorophenyl)-12-methyl-11-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene-13,15-dione (CID 42600943) is (1S,10R,11S,12S)-14-(3-chlorophenyl)-12-methyl-11-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene-13,15-dione.
What is the SMILES notation for (1S,10R,11S,12S)-14-(3-chlorophenyl)-12-methyl-11-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene-13,15-dione?
The canonical SMILES for (1S,10R,11S,12S)-14-(3-chlorophenyl)-12-methyl-11-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene-13,15-dione is C[C@]12C(=O)N(c3cccc(Cl)c3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1.
What is the InChIKey of (1S,10R,11S,12S)-14-(3-chlorophenyl)-12-methyl-11-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene-13,15-dione?
The InChIKey is KGPIBGQLDJQQQP-DNRBGDKYSA-N. The full InChI is InChI=1S/C26H21ClN2O3/c1-26-22(16-8-3-2-4-9-16)20-15-32-21-13-6-5-12-19(21)23(20)29(26)25(31)28(24(26)30)18-11-7-10-17(27)14-18/h2-14,20,22-23H,15H2,1H3/t20-,22-,23-,26+/m1/s1.
What are the key properties of (1S,10R,11S,12S)-14-(3-chlorophenyl)-12-methyl-11-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene-13,15-dione?
(1S,10R,11S,12S)-14-(3-chlorophenyl)-12-methyl-11-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene-13,15-dione has a molecular weight of 444.92 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11S,12S)-14-(3-chlorophenyl)-12-methyl-11-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene-13,15-dione is sourced from PubChem (CID 42600943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).