(1S,2S,6S,7S,8R,12S)-5-(4-chlorophenyl)-10-[(E)-naphthalen-2-ylmethylideneamino]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C27H20ClN3O3 — CID 177441154

IUPAC(1S,2S,6S,7S,8R,12S)-5-(4-chlorophenyl)-10-[(E)-naphthalen-2-ylmethylideneamino]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESO=C1[C@@H]2[C@H]3C[C@H]([C@@H]4ON=C(c5ccc(Cl)cc5)[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc2ccccc2c1
InChIInChI=1S/C27H20ClN3O3/c28-18-9-7-16(8-10-18)24-23-19-12-20(25(23)34-30-24)22-21(19)26(32)31(27(22)33)29-13-14-5-6-15-3-1-2-4-17(15)11-14/h1-11,13,19-23,25H,12H2/b29-13+/t19-,20+,21-,22+,23+,25+/m1/s1
InChIKeyZFNFMMDZGPWNHY-LATXAQHPSA-N
MW469.93 g/mol
LogP4.50
Rot. Bonds3

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

(1S,2S,6S,7S,8R,12S)-5-(4-chlorophenyl)-10-[(E)-naphthalen-2-ylmethylideneamino]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 177441154) has the molecular formula C27H20ClN3O3 and a molecular weight of 469.93 g/mol. Its IUPAC name is (1S,2S,6S,7S,8R,12S)-5-(4-chlorophenyl)-10-[(E)-naphthalen-2-ylmethylideneamino]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S,8R,12S)-5-(4-chlorophenyl)-10-[(E)-naphthalen-2-ylmethylideneamino]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
PubChem CID177441154
Molecular FormulaC27H20ClN3O3
Molecular Weight469.93 g/mol
Exact Mass469.12
IUPAC Name(1S,2S,6S,7S,8R,12S)-5-(4-chlorophenyl)-10-[(E)-naphthalen-2-ylmethylideneamino]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESO=C1[C@@H]2[C@H]3C[C@H]([C@@H]4ON=C(c5ccc(Cl)cc5)[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc2ccccc2c1
InChIInChI=1S/C27H20ClN3O3/c28-18-9-7-16(8-10-18)24-23-19-12-20(25(23)34-30-24)22-21(19)26(32)31(27(22)33)29-13-14-5-6-15-3-1-2-4-17(15)11-14/h1-11,13,19-23,25H,12H2/b29-13+/t19-,20+,21-,22+,23+,25+/m1/s1
InChIKeyZFNFMMDZGPWNHY-LATXAQHPSA-N
XLogP4.50
TPSA71.33 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 ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Related Compounds

(1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 98072911
(1R,2S,6R,7S,8S,12R)-5-(4-chlorophenyl)-10-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124816852
(1S,2R,6R,7S,8S,12R)-10-(4-chlorophenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124812475
(1R,2S,6R,7S,8R,12R)-5-(2,4-dichlorophenyl)-10-naphthalen-2-yl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124786565
(1S,2R,6S,7R,8S,12S)-5-(4-chlorophenyl)-10-(2,6-dimethylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 98072854
(1R,2S,6R,7S,8S,12R)-10-naphthalen-2-yl-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124779629
2-[(1R,2R,6R,7R,8R,12S)-5-(4-chlorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl-dimethylazanium
CID 11907889
(1R,2S,6S,7R,8S,10S)-4-[(E)-(4-chlorophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072319
(1R,2R,6R,7S,8S,12R)-10-(4-acetylphenyl)-5-(4-chlorophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124828327
(1R,2R,6R,7S,8S,9S)-5-(4-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 99771203
(1S,2R,6R,7S,8R,12S)-5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 154808158
5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4911762

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,8R,12S)-5-(4-chlorophenyl)-10-[(E)-naphthalen-2-ylmethylideneamino]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The IUPAC name of (1S,2S,6S,7S,8R,12S)-5-(4-chlorophenyl)-10-[(E)-naphthalen-2-ylmethylideneamino]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 177441154) is (1S,2S,6S,7S,8R,12S)-5-(4-chlorophenyl)-10-[(E)-naphthalen-2-ylmethylideneamino]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.
What is the SMILES notation for (1S,2S,6S,7S,8R,12S)-5-(4-chlorophenyl)-10-[(E)-naphthalen-2-ylmethylideneamino]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The canonical SMILES for (1S,2S,6S,7S,8R,12S)-5-(4-chlorophenyl)-10-[(E)-naphthalen-2-ylmethylideneamino]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is O=C1[C@@H]2[C@H]3C[C@H]([C@@H]4ON=C(c5ccc(Cl)cc5)[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc2ccccc2c1.
What is the InChIKey of (1S,2S,6S,7S,8R,12S)-5-(4-chlorophenyl)-10-[(E)-naphthalen-2-ylmethylideneamino]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The InChIKey is ZFNFMMDZGPWNHY-LATXAQHPSA-N. The full InChI is InChI=1S/C27H20ClN3O3/c28-18-9-7-16(8-10-18)24-23-19-12-20(25(23)34-30-24)22-21(19)26(32)31(27(22)33)29-13-14-5-6-15-3-1-2-4-17(15)11-14/h1-11,13,19-23,25H,12H2/b29-13+/t19-,20+,21-,22+,23+,25+/m1/s1.
What are the key properties of (1S,2S,6S,7S,8R,12S)-5-(4-chlorophenyl)-10-[(E)-naphthalen-2-ylmethylideneamino]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
(1S,2S,6S,7S,8R,12S)-5-(4-chlorophenyl)-10-[(E)-naphthalen-2-ylmethylideneamino]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 469.93 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S,8R,12S)-5-(4-chlorophenyl)-10-[(E)-naphthalen-2-ylmethylideneamino]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 177441154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).