(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

C25H26FN3O3 — CID 137293879

IUPAC(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
SMILESC[C@@H]1[C@H]2CCc3c(nc(-c4ccnc5c(F)cccc45)[nH]c3=O)[C@]2(C)CCC12OCCO2
InChIInChI=1S/C25H26FN3O3/c1-14-18-7-6-17-21(24(18,2)9-10-25(14)31-12-13-32-25)28-22(29-23(17)30)16-8-11-27-20-15(16)4-3-5-19(20)26/h3-5,8,11,14,18H,6-7,9-10,12-13H2,1-2H3,(H,28,29,30)/t14-,18-,24-/m1/s1
InChIKeyNEXFIFHMZSBTDE-CLNHLTTHSA-N
MW435.50 g/mol
LogP4.12
Rot. Bonds1

About (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

(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 (PubChem CID 137293879) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137293879
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name(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
SMILESC[C@@H]1[C@H]2CCc3c(nc(-c4ccnc5c(F)cccc45)[nH]c3=O)[C@]2(C)CCC12OCCO2
InChIInChI=1S/C25H26FN3O3/c1-14-18-7-6-17-21(24(18,2)9-10-25(14)31-12-13-32-25)28-22(29-23(17)30)16-8-11-27-20-15(16)4-3-5-19(20)26/h3-5,8,11,14,18H,6-7,9-10,12-13H2,1-2H3,(H,28,29,30)/t14-,18-,24-/m1/s1
InChIKeyNEXFIFHMZSBTDE-CLNHLTTHSA-N
XLogP4.12
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 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

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
N-[2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethyl]acetamide
CID 135131437
(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-morpholin-4-yl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
CID 146539779
(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
(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
(6'aR,7'R,10'aR)-2'-(3-bromo-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(3-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(2'E,4'aR,5'R,8'aR)-2'-[(2-fluorophenyl)methylidene]-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one
CID 157189645
[(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
(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
(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
(6aR,7R,10aS)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
CID 153485427
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1[C@H]2CCc3c(nc(-c4ccnc5c(F)cccc45)[nH]c3=O)[C@]2(C)CCC12OCCO2.
What is the InChIKey of (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?
The InChIKey is NEXFIFHMZSBTDE-CLNHLTTHSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-14-18-7-6-17-21(24(18,2)9-10-25(14)31-12-13-32-25)28-22(29-23(17)30)16-8-11-27-20-15(16)4-3-5-19(20)26/h3-5,8,11,14,18H,6-7,9-10,12-13H2,1-2H3,(H,28,29,30)/t14-,18-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 435.50 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137293879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).