3-[(3aR,6R,6aS)-4-[(3-chloro-5-fluoro-2-methylquinolin-7-yl)oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methylpyrimidin-4-one

C24H23ClFN3O4 — CID 167634414

IUPAC3-[(3aR,6R,6aS)-4-[(3-chloro-5-fluoro-2-methylquinolin-7-yl)oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n([C@@H]2C=C(COc3cc(F)c4cc(Cl)c(C)nc4c3)[C@H]3OC(C)(C)O[C@H]32)cn1
InChIInChI=1S/C24H23ClFN3O4/c1-12-5-21(30)29(11-27-12)20-6-14(22-23(20)33-24(3,4)32-22)10-31-15-7-18(26)16-9-17(25)13(2)28-19(16)8-15/h5-9,11,20,22-23H,10H2,1-4H3/t20-,22-,23+/m1/s1
InChIKeyOGNVZHRETUEDSN-MZYLBHOOSA-N
MW471.92 g/mol
LogP4.28
Rot. Bonds4

About 3-[(3aR,6R,6aS)-4-[(3-chloro-5-fluoro-2-methylquinolin-7-yl)oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methylpyrimidin-4-one

3-[(3aR,6R,6aS)-4-[(3-chloro-5-fluoro-2-methylquinolin-7-yl)oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methylpyrimidin-4-one (PubChem CID 167634414) has the molecular formula C24H23ClFN3O4 and a molecular weight of 471.92 g/mol. Its IUPAC name is 3-[(3aR,6R,6aS)-4-[(3-chloro-5-fluoro-2-methylquinolin-7-yl)oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(3aR,6R,6aS)-4-[(3-chloro-5-fluoro-2-methylquinolin-7-yl)oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methylpyrimidin-4-one
PubChem CID167634414
Molecular FormulaC24H23ClFN3O4
Molecular Weight471.92 g/mol
Exact Mass471.14
IUPAC Name3-[(3aR,6R,6aS)-4-[(3-chloro-5-fluoro-2-methylquinolin-7-yl)oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n([C@@H]2C=C(COc3cc(F)c4cc(Cl)c(C)nc4c3)[C@H]3OC(C)(C)O[C@H]32)cn1
InChIInChI=1S/C24H23ClFN3O4/c1-12-5-21(30)29(11-27-12)20-6-14(22-23(20)33-24(3,4)32-22)10-31-15-7-18(26)16-9-17(25)13(2)28-19(16)8-15/h5-9,11,20,22-23H,10H2,1-4H3/t20-,22-,23+/m1/s1
InChIKeyOGNVZHRETUEDSN-MZYLBHOOSA-N
XLogP4.28
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(3aR,6R,6aS)-4-[(3-chloro-5-fluoro-2-methylquinolin-7-yl)oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methylpyrimidin-4-one with MolForge

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Related Compounds

3-[(3aR,6R,6aS)-4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloro-5-fluoroquinolin-7-yl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one
CID 163281992
3-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one
CID 167698877
7-[[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy]-N-methylquinolin-2-amine
CID 138688344
1-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-phenylmethoxypyridin-2-one
CID 15928304
1-[(3aS,6S,6aR)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-amino-5-fluoropyrimidin-2-one
CID 11089514
(1S,2R,5R)-3-[(2-amino-3-chloro-5-fluoroquinolin-7-yl)oxymethyl]-5-(4-amino-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
CID 165390472
[(3aR,6R,6aS)-6-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 138688017
3-[(3aR,6R,6aS)-4-[2-(3-chloro-2-methylquinolin-7-yl)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 167695814
7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromo-5-fluoroquinolin-2-amine
CID 138748480
(1S,2R,5R)-3-[(2-amino-3-chloro-5-fluoroquinolin-7-yl)oxymethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
CID 138748628
[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 138688008
7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-methylpyrrolo[2,3-d]pyrimidine
CID 167678915

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6R,6aS)-4-[(3-chloro-5-fluoro-2-methylquinolin-7-yl)oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(3aR,6R,6aS)-4-[(3-chloro-5-fluoro-2-methylquinolin-7-yl)oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methylpyrimidin-4-one (CID 167634414) is 3-[(3aR,6R,6aS)-4-[(3-chloro-5-fluoro-2-methylquinolin-7-yl)oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(3aR,6R,6aS)-4-[(3-chloro-5-fluoro-2-methylquinolin-7-yl)oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(3aR,6R,6aS)-4-[(3-chloro-5-fluoro-2-methylquinolin-7-yl)oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methylpyrimidin-4-one is Cc1cc(=O)n([C@@H]2C=C(COc3cc(F)c4cc(Cl)c(C)nc4c3)[C@H]3OC(C)(C)O[C@H]32)cn1.
What is the InChIKey of 3-[(3aR,6R,6aS)-4-[(3-chloro-5-fluoro-2-methylquinolin-7-yl)oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methylpyrimidin-4-one?
The InChIKey is OGNVZHRETUEDSN-MZYLBHOOSA-N. The full InChI is InChI=1S/C24H23ClFN3O4/c1-12-5-21(30)29(11-27-12)20-6-14(22-23(20)33-24(3,4)32-22)10-31-15-7-18(26)16-9-17(25)13(2)28-19(16)8-15/h5-9,11,20,22-23H,10H2,1-4H3/t20-,22-,23+/m1/s1.
What are the key properties of 3-[(3aR,6R,6aS)-4-[(3-chloro-5-fluoro-2-methylquinolin-7-yl)oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methylpyrimidin-4-one?
3-[(3aR,6R,6aS)-4-[(3-chloro-5-fluoro-2-methylquinolin-7-yl)oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methylpyrimidin-4-one has a molecular weight of 471.92 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6R,6aS)-4-[(3-chloro-5-fluoro-2-methylquinolin-7-yl)oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 167634414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).