[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]methyl methanesulfonate

C29H32FN3O5S — CID 135131587

IUPAC[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]methyl methanesulfonate
SMILESC[C@@H]1[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccnc(COS(C)(=O)=O)c4)nc3[C@]2(C)CCC12OCCO2
InChIInChI=1S/C29H32FN3O5S/c1-18-23-9-8-22-25(21-6-4-5-7-24(21)30)32-27(19-10-13-31-20(16-19)17-38-39(3,34)35)33-26(22)28(23,2)11-12-29(18)36-14-15-37-29/h4-7,10,13,16,18,23H,8-9,11-12,14-15,17H2,1-3H3/t18-,23-,28-/m1/s1
InChIKeyYKAQEHVDUXWDGA-GSDGAUQMSA-N
MW553.66 g/mol
LogP4.81
Rot. Bonds5

About [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]methyl methanesulfonate

[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]methyl methanesulfonate (PubChem CID 135131587) has the molecular formula C29H32FN3O5S and a molecular weight of 553.66 g/mol. Its IUPAC name is [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]methyl methanesulfonate.

Molecular Properties

Compound Name[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]methyl methanesulfonate
PubChem CID135131587
Molecular FormulaC29H32FN3O5S
Molecular Weight553.66 g/mol
Exact Mass553.20
IUPAC Name[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]methyl methanesulfonate
SMILESC[C@@H]1[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccnc(COS(C)(=O)=O)c4)nc3[C@]2(C)CCC12OCCO2
InChIInChI=1S/C29H32FN3O5S/c1-18-23-9-8-22-25(21-6-4-5-7-24(21)30)32-27(19-10-13-31-20(16-19)17-38-39(3,34)35)33-26(22)28(23,2)11-12-29(18)36-14-15-37-29/h4-7,10,13,16,18,23H,8-9,11-12,14-15,17H2,1-3H3/t18-,23-,28-/m1/s1
InChIKeyYKAQEHVDUXWDGA-GSDGAUQMSA-N
XLogP4.81
TPSA100.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [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]methyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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]methyl methanesulfonate?
The IUPAC name of [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]methyl methanesulfonate (CID 135131587) is [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]methyl methanesulfonate.
What is the SMILES notation for [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]methyl methanesulfonate?
The canonical SMILES for [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]methyl methanesulfonate is C[C@@H]1[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccnc(COS(C)(=O)=O)c4)nc3[C@]2(C)CCC12OCCO2.
What is the InChIKey of [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]methyl methanesulfonate?
The InChIKey is YKAQEHVDUXWDGA-GSDGAUQMSA-N. The full InChI is InChI=1S/C29H32FN3O5S/c1-18-23-9-8-22-25(21-6-4-5-7-24(21)30)32-27(19-10-13-31-20(16-19)17-38-39(3,34)35)33-26(22)28(23,2)11-12-29(18)36-14-15-37-29/h4-7,10,13,16,18,23H,8-9,11-12,14-15,17H2,1-3H3/t18-,23-,28-/m1/s1.
What are the key properties of [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]methyl methanesulfonate?
[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]methyl methanesulfonate has a molecular weight of 553.66 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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]methyl methanesulfonate is sourced from PubChem (CID 135131587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).