(3aS,3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3a,3b,4,5,7,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepine

C23H33N3 — CID 57387909

IUPAC(3aS,3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3a,3b,4,5,7,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepine
SMILESCN1CC=C2CC[C@@H]3[C@H](CC[C@]4(C)C(n5ccnc5)=CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C23H33N3/c1-22-11-14-25(3)13-9-17(22)4-5-18-19-6-7-21(26-15-12-24-16-26)23(19,2)10-8-20(18)22/h7,9,12,15-16,18-20H,4-6,8,10-11,13-14H2,1-3H3/t18-,19-,20-,22-,23-/m0/s1
InChIKeyIMFIYLQYANYBPX-CWMMHYCISA-N
MW351.54 g/mol
LogP4.84
Rot. Bonds1

About (3aS,3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3a,3b,4,5,7,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepine

(3aS,3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3a,3b,4,5,7,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepine (PubChem CID 57387909) has the molecular formula C23H33N3 and a molecular weight of 351.54 g/mol. Its IUPAC name is (3aS,3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3a,3b,4,5,7,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepine.

Molecular Properties

Compound Name(3aS,3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3a,3b,4,5,7,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepine
PubChem CID57387909
Molecular FormulaC23H33N3
Molecular Weight351.54 g/mol
Exact Mass351.27
IUPAC Name(3aS,3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3a,3b,4,5,7,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepine
SMILESCN1CC=C2CC[C@@H]3[C@H](CC[C@]4(C)C(n5ccnc5)=CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C23H33N3/c1-22-11-14-25(3)13-9-17(22)4-5-18-19-6-7-21(26-15-12-24-16-26)23(19,2)10-8-20(18)22/h7,9,12,15-16,18-20H,4-6,8,10-11,13-14H2,1-3H3/t18-,19-,20-,22-,23-/m0/s1
InChIKeyIMFIYLQYANYBPX-CWMMHYCISA-N
XLogP4.84
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3a,3b,4,5,7,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3a,3b,4,5,7,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepine?
The IUPAC name of (3aS,3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3a,3b,4,5,7,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepine (CID 57387909) is (3aS,3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3a,3b,4,5,7,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepine.
What is the SMILES notation for (3aS,3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3a,3b,4,5,7,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepine?
The canonical SMILES for (3aS,3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3a,3b,4,5,7,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepine is CN1CC=C2CC[C@@H]3[C@H](CC[C@]4(C)C(n5ccnc5)=CC[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of (3aS,3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3a,3b,4,5,7,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepine?
The InChIKey is IMFIYLQYANYBPX-CWMMHYCISA-N. The full InChI is InChI=1S/C23H33N3/c1-22-11-14-25(3)13-9-17(22)4-5-18-19-6-7-21(26-15-12-24-16-26)23(19,2)10-8-20(18)22/h7,9,12,15-16,18-20H,4-6,8,10-11,13-14H2,1-3H3/t18-,19-,20-,22-,23-/m0/s1.
What are the key properties of (3aS,3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3a,3b,4,5,7,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepine?
(3aS,3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3a,3b,4,5,7,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepine has a molecular weight of 351.54 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3a,3b,4,5,7,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepine is sourced from PubChem (CID 57387909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).