(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]

C21H25BrN2O2 — CID 134486085

IUPAC(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
SMILESC[C@H]1[C@@H]2CCc3c(nc(Br)n3-c3ccccc3)[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C21H25BrN2O2/c1-14-16-8-9-17-18(20(16,2)10-11-21(14)25-12-13-26-21)23-19(22)24(17)15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3/t14-,16-,20-/m0/s1
InChIKeyBNIQKGFQVAUEEU-UVFQYZLESA-N
MW417.35 g/mol
LogP4.63
Rot. Bonds1

About (5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]

(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] (PubChem CID 134486085) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is (5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole].

Molecular Properties

Compound Name(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
PubChem CID134486085
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC Name(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
SMILESC[C@H]1[C@@H]2CCc3c(nc(Br)n3-c3ccccc3)[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C21H25BrN2O2/c1-14-16-8-9-17-18(20(16,2)10-11-21(14)25-12-13-26-21)23-19(22)24(17)15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3/t14-,16-,20-/m0/s1
InChIKeyBNIQKGFQVAUEEU-UVFQYZLESA-N
XLogP4.63
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] with MolForge

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Related Compounds

(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
CID 134486029
3-[3-[(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]-3'-yl]phenyl]propan-1-ol
CID 122496343
(5'aR,6'R,9'aR)-3'-benzyl-6',9'a-dimethyl-2'-(4-propan-2-ylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
CID 157247611
(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one
CID 134486081
(5'aS,6'S,9'aS)-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(4'aS,5'S,8'aS)-2'-benzyl-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;(5aS,6S,9aS)-2-bromo-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one;(5aS,6S,10aS)-2-bromo-6,10a-dimethyl-3-phenyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole;(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one;(5aS,6S,9aS)-2-bromo-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
CID 160833968
(6'aR,7'R,10'aR)-4'-chloro-7',10'a-dimethyl-2'-quinazolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
CID 135131726
(4'aR,5'R,8'aR)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
CID 135131074
7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one
CID 137010120
(6'aR,7'R,10'aR)-2'-(8-fluoroquinolin-4-yl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one
CID 137293879
[(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-4'-yl] trifluoromethanesulfonate
CID 153485437
6'-methyl-3',9'a-diphenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]
CID 118291249
(6'aS,7'S,10'aS)-2'-anilino-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one
CID 137010113

Frequently Asked Questions

What is the IUPAC name of (5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]?
The IUPAC name of (5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] (CID 134486085) is (5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole].
What is the SMILES notation for (5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]?
The canonical SMILES for (5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] is C[C@H]1[C@@H]2CCc3c(nc(Br)n3-c3ccccc3)[C@@]2(C)CCC12OCCO2.
What is the InChIKey of (5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]?
The InChIKey is BNIQKGFQVAUEEU-UVFQYZLESA-N. The full InChI is InChI=1S/C21H25BrN2O2/c1-14-16-8-9-17-18(20(16,2)10-11-21(14)25-12-13-26-21)23-19(22)24(17)15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3/t14-,16-,20-/m0/s1.
What are the key properties of (5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]?
(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] has a molecular weight of 417.35 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] is sourced from PubChem (CID 134486085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).