(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C30H24BrNO2 — CID 126066566

IUPAC(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4cccc(Br)c4)C(=O)[C@H]23)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H24BrNO2/c1-17-6-10-19(11-7-17)25(20-12-8-18(2)9-13-20)26-23-14-15-24(26)28-27(23)29(33)32(30(28)34)22-5-3-4-21(31)16-22/h3-16,23-24,27-28H,1-2H3/t23-,24-,27+,28+/m1/s1
InChIKeyYBOWXOYVLHPHBT-ZBVBGGFBSA-N
MW510.43 g/mol
LogP6.49
Rot. Bonds3

About (1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126066566) has the molecular formula C30H24BrNO2 and a molecular weight of 510.43 g/mol. Its IUPAC name is (1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126066566
Molecular FormulaC30H24BrNO2
Molecular Weight510.43 g/mol
Exact Mass509.10
IUPAC Name(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4cccc(Br)c4)C(=O)[C@H]23)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H24BrNO2/c1-17-6-10-19(11-7-17)25(20-12-8-18(2)9-13-20)26-23-14-15-24(26)28-27(23)29(33)32(30(28)34)22-5-3-4-21(31)16-22/h3-16,23-24,27-28H,1-2H3/t23-,24-,27+,28+/m1/s1
InChIKeyYBOWXOYVLHPHBT-ZBVBGGFBSA-N
XLogP6.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-benzhydrylidene-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2871616
(1R,2S,6R,7S)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1306884
(1R,2R,6R,7R)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98161415
[3-[(1R,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 124558987
(1S,2S,6S,7S)-10-benzhydrylidene-4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98053249
(1R,2R,6R,7R)-4-(1,3-benzodioxol-5-yl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98157541
methyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 126055065
(1S,2S,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124722234
methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3856530
(1S,2S,6R,7R)-10-[bis(4-fluorophenyl)methylidene]-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51682791
(1R,2R,6R,7R)-10-[bis(4-bromophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124784937
2-[(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile
CID 100910918

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126066566) is (1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4cccc(Br)c4)C(=O)[C@H]23)c2ccc(C)cc2)cc1.
What is the InChIKey of (1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is YBOWXOYVLHPHBT-ZBVBGGFBSA-N. The full InChI is InChI=1S/C30H24BrNO2/c1-17-6-10-19(11-7-17)25(20-12-8-18(2)9-13-20)26-23-14-15-24(26)28-27(23)29(33)32(30(28)34)22-5-3-4-21(31)16-22/h3-16,23-24,27-28H,1-2H3/t23-,24-,27+,28+/m1/s1.
What are the key properties of (1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 510.43 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126066566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).