(1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C27H20ClN3O3 — CID 102151257

IUPAC(1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESO=C1[C@@H]2[C@H]3O[C@@H]([C@@H]2C(=O)N1c1ccccc1)[C@H]1[C@@H]3C(c2ccccc2Cl)=NN1c1ccccc1
InChIInChI=1S/C27H20ClN3O3/c28-18-14-8-7-13-17(18)22-21-23(31(29-22)16-11-5-2-6-12-16)25-20-19(24(21)34-25)26(32)30(27(20)33)15-9-3-1-4-10-15/h1-14,19-21,23-25H/t19-,20+,21-,23+,24+,25-/m0/s1
InChIKeyQCXRXADGWIYHMQ-AHSVDLCGSA-N
MW469.93 g/mol
LogP4.14
Rot. Bonds3

About (1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

(1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 102151257) has the molecular formula C27H20ClN3O3 and a molecular weight of 469.93 g/mol. Its IUPAC name is (1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
PubChem CID102151257
Molecular FormulaC27H20ClN3O3
Molecular Weight469.93 g/mol
Exact Mass469.12
IUPAC Name(1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESO=C1[C@@H]2[C@H]3O[C@@H]([C@@H]2C(=O)N1c1ccccc1)[C@H]1[C@@H]3C(c2ccccc2Cl)=NN1c1ccccc1
InChIInChI=1S/C27H20ClN3O3/c28-18-14-8-7-13-17(18)22-21-23(31(29-22)16-11-5-2-6-12-16)25-20-19(24(21)34-25)26(32)30(27(20)33)15-9-3-1-4-10-15/h1-14,19-21,23-25H/t19-,20+,21-,23+,24+,25-/m0/s1
InChIKeyQCXRXADGWIYHMQ-AHSVDLCGSA-N
XLogP4.14
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione with MolForge

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Related Compounds

5-(6-bromo-4-oxochromen-3-yl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 139232757
(1R,2S,6S,7R,8S,12R)-10-[2-[(1R,2S,6S,7R,8S,12R)-9,11-dioxo-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl]-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 102484008
(1S,2R,6R,7S,8R,12S)-3,5-diphenyl-10-(1,3-thiazol-2-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 54752666
4-phenyl-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 162787664
(1S,2S,6S,7S,8S,12R)-10-(4-acetylphenyl)-5-(2-chlorophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 154808160
(4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11572630
(1S,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione
CID 102434281
(3aR,6aR)-3-(5-chloro-2-oxochromen-4-yl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 10895985
(1S,7S)-10-methyl-4-phenylspiro[13-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,2'-indene]-1',3,3',5-tetrone
CID 135020330
(1S,2R,6R,7S,8R,12S)-5-(4-methylsulfinylphenyl)-10-phenyl-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 24745527
(1S,3aR,6aS)-3-(1,3-dioxoinden-2-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
CID 11863638
(1S,3aR,6aR)-3-(1,3-dioxoinden-2-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid
CID 11871067

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The IUPAC name of (1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 102151257) is (1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.
What is the SMILES notation for (1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The canonical SMILES for (1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is O=C1[C@@H]2[C@H]3O[C@@H]([C@@H]2C(=O)N1c1ccccc1)[C@H]1[C@@H]3C(c2ccccc2Cl)=NN1c1ccccc1.
What is the InChIKey of (1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The InChIKey is QCXRXADGWIYHMQ-AHSVDLCGSA-N. The full InChI is InChI=1S/C27H20ClN3O3/c28-18-14-8-7-13-17(18)22-21-23(31(29-22)16-11-5-2-6-12-16)25-20-19(24(21)34-25)26(32)30(27(20)33)15-9-3-1-4-10-15/h1-14,19-21,23-25H/t19-,20+,21-,23+,24+,25-/m0/s1.
What are the key properties of (1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
(1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 469.93 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 102151257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).