(1S,2R,6R,7S)-10-benzhydrylidene-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C27H21NO3 — CID 98053238

IUPAC(1S,2R,6R,7S)-10-benzhydrylidene-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1Cc1ccco1)[C@@H]1C=C[C@@H]2C1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21NO3/c29-26-24-20-13-14-21(25(24)27(30)28(26)16-19-12-7-15-31-19)23(20)22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-15,20-21,24-25H,16H2/t20-,21-,24-,25-/m1/s1
InChIKeyXGZMPBYVTSBLSM-OVSMBABESA-N
MW407.47 g/mol
LogP4.70
Rot. Bonds4

About (1S,2R,6R,7S)-10-benzhydrylidene-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6R,7S)-10-benzhydrylidene-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98053238) has the molecular formula C27H21NO3 and a molecular weight of 407.47 g/mol. Its IUPAC name is (1S,2R,6R,7S)-10-benzhydrylidene-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S)-10-benzhydrylidene-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98053238
Molecular FormulaC27H21NO3
Molecular Weight407.47 g/mol
Exact Mass407.15
IUPAC Name(1S,2R,6R,7S)-10-benzhydrylidene-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1Cc1ccco1)[C@@H]1C=C[C@@H]2C1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21NO3/c29-26-24-20-13-14-21(25(24)27(30)28(26)16-19-12-7-15-31-19)23(20)22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-15,20-21,24-25H,16H2/t20-,21-,24-,25-/m1/s1
InChIKeyXGZMPBYVTSBLSM-OVSMBABESA-N
XLogP4.70
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7S)-10-benzhydrylidene-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,6R,7S)-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575713
(1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(furan-2-ylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98054016
(3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 27451087
4-benzyl-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2857223
(1R,2S,6S,7R)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198979
(1R,2R,6R,7S,8S)-4-(furan-2-ylmethyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 51705414
1,8-dibromo-17-(furan-2-ylmethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 5122182
(3S)-3-benzyl-1-(furan-2-ylmethyl)pyrrolidine-2,5-dione
CID 795693
(3aS,4R,7S,7aR)-2-(furan-2-ylmethyl)-4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 929135
10-benzhydrylidene-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2871616
(5S)-5-benzyl-3-(furan-2-ylmethyl)imidazolidine-2,4-dione
CID 11196501
methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3856530

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-10-benzhydrylidene-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6R,7S)-10-benzhydrylidene-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98053238) is (1S,2R,6R,7S)-10-benzhydrylidene-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S)-10-benzhydrylidene-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S)-10-benzhydrylidene-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1Cc1ccco1)[C@@H]1C=C[C@@H]2C1=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,2R,6R,7S)-10-benzhydrylidene-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is XGZMPBYVTSBLSM-OVSMBABESA-N. The full InChI is InChI=1S/C27H21NO3/c29-26-24-20-13-14-21(25(24)27(30)28(26)16-19-12-7-15-31-19)23(20)22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-15,20-21,24-25H,16H2/t20-,21-,24-,25-/m1/s1.
What are the key properties of (1S,2R,6R,7S)-10-benzhydrylidene-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6R,7S)-10-benzhydrylidene-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 407.47 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-10-benzhydrylidene-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98053238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).